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3-{5-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
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ChemBase ID:
322816
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Molecular Formular:
C20H28N6O2
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Molecular Mass:
384.47532
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Monoisotopic Mass:
384.22737417
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SMILES and InChIs
SMILES:
n1c(N2Cc3n(nc(c3)CCC(=O)O)CCC2)c(c(nc1N1CCCC1)C)C
Canonical SMILES:
OC(=O)CCc1nn2c(c1)CN(CCC2)c1nc(nc(c1C)C)N1CCCC1
InChI:
InChI=1S/C20H28N6O2/c1-14-15(2)21-20(24-8-3-4-9-24)22-19(14)25-10-5-11-26-17(13-25)12-16(23-26)6-7-18(27)28/h12H,3-11,13H2,1-2H3,(H,27,28)
InChIKey:
JHAZLJMNUGNTKI-UHFFFAOYSA-N
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Cite this record
CBID:322816 http://www.chembase.cn/molecule-322816.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-{5-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
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IUPAC Traditional name
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3-{5-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
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Synonyms
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3-{5-[5,6-dimethyl-2-(1-pyrrolidinyl)-4-pyrimidinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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3.8904538
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H Acceptors
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7
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H Donor
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1
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LogD (pH = 5.5)
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0.36041465
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LogD (pH = 7.4)
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0.05514057
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Log P
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0.34398985
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Molar Refractivity
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120.7874 cm3
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Polarizability
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40.00716 Å3
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Polar Surface Area
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87.38 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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2.35
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LOG S
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-3.62
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Polar Surface Area
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87.38 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent