N4-methyl-N4-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 631029
• Molecular Formular: C19H23N7
• Molecular Mass: 349.43282
• Monoisotopic Mass: 349.20149377
• SMILES: c1(nc(nc2c1CCNCC2)N)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: Nc1nc(N(Cc2ccc(cc2)n2cccn2)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H23N7/c1-25(13-14-3-5-15(6-4-14)26-12-2-9-22-26)18-16-7-10-21-11-8-17(16)23-19(20)24-18/h2-6,9,12,21H,7-8,10-11,13H2,1H3,(H2,20,23,24)
• InChIKey: LYJFWLHPAVOYAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-methyl-N4-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC Traditional name: N4-methyl-N4-{[4-(pyrazol-1-yl)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• Synonyms: N~4~-methyl-N~4~-[4-(1H-pyrazol-1-yl)benzyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.57615
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2939297
• LogD (pH = 7.4): 0.15764515
• Log P: 2.3291104
• Molar Refractivity: 105.8199 cm^3
• Polarizability: 39.172882 Å^3
• Polar Surface Area: 84.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.07
• LOG S: -2.51
• Polar Surface Area: 84.89 Å^2
• Rotatable Bonds: 4