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N4-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N2,N2-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
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ChemBase ID:
370643
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Molecular Formular:
C19H31N7
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Molecular Mass:
357.49634
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Monoisotopic Mass:
357.26409403
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SMILES and InChIs
SMILES:
n1c(nc2c(c1NCCc1c(n(nc1C)CC)C)CCNCC2)N(C)C
Canonical SMILES:
CCn1nc(c(c1C)CCNc1nc(nc2c1CCNCC2)N(C)C)C
InChI:
InChI=1S/C19H31N7/c1-6-26-14(3)15(13(2)24-26)8-12-21-18-16-7-10-20-11-9-17(16)22-19(23-18)25(4)5/h20H,6-12H2,1-5H3,(H,21,22,23)
InChIKey:
WAYQXGNUNLIVBU-UHFFFAOYSA-N
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Cite this record
CBID:370643 http://www.chembase.cn/molecule-370643.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N4-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N2,N2-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
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IUPAC Traditional name
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N4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N2,N2-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
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Synonyms
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N~4~-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N~2~,N~2~-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
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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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2
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LogD (pH = 5.5)
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-1.5666966
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LogD (pH = 7.4)
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-0.21966211
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Log P
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1.9492568
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Molar Refractivity
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121.0998 cm3
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Polarizability
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39.637177 Å3
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Polar Surface Area
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70.9 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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2
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Log P
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3.03
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LOG S
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-3.39
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Polar Surface Area
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70.9 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent