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2-(4-{2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-yl)pyridine
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ChemBase ID:
370418
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Molecular Formular:
C20H23N7
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Molecular Mass:
361.44352
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Monoisotopic Mass:
361.20149377
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SMILES and InChIs
SMILES:
c1(nc(nc2c1CCNCC2)c1ncccc1)N1Cc2n(nc(c2)C)CC1
Canonical SMILES:
Cc1nn2c(c1)CN(CC2)c1nc(nc2c1CCNCC2)c1ccccn1
InChI:
InChI=1S/C20H23N7/c1-14-12-15-13-26(10-11-27(15)25-14)20-16-5-8-21-9-6-17(16)23-19(24-20)18-4-2-3-7-22-18/h2-4,7,12,21H,5-6,8-11,13H2,1H3
InChIKey:
RYMMVPQGIIABDQ-UHFFFAOYSA-N
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Cite this record
CBID:370418 http://www.chembase.cn/molecule-370418.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(4-{2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-yl)pyridine
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IUPAC Traditional name
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2-(4-{2-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-yl)pyridine
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Synonyms
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4-(2-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)-2-pyridin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
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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)
H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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-1.0222931
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LogD (pH = 7.4)
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0.1736084
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Log P
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2.2573884
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Molar Refractivity
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127.0974 cm3
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Polarizability
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39.942818 Å3
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Polar Surface Area
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71.76 Å2
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Rotatable Bonds
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2
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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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1.58
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LOG S
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-2.18
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Polar Surface Area
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71.76 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent