N,2-dimethyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 550496
• Molecular Formular: C20H24N6
• Molecular Mass: 348.44476
• Monoisotopic Mass: 348.2062448
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: Cc1nc(N(Cc2ccc(cc2)n2cccn2)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C20H24N6/c1-15-23-19-9-12-21-11-8-18(19)20(24-15)25(2)14-16-4-6-17(7-5-16)26-13-3-10-22-26/h3-7,10,13,21H,8-9,11-12,14H2,1-2H3
• InChIKey: VQPZLNREIZZGLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.35012105
• LogD (pH = 7.4): 0.8839541
• Log P: 3.009449
• Molar Refractivity: 105.7979 cm^3
• Polarizability: 39.806843 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.24
• LOG S: -2.65
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 4