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

• ChemBase编号: 550496
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 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

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.35012105
• LogD (pH = 7.4): 0.8839541
• Log P: 3.009449
• 摩尔折射率: 105.7979 cm^3
• 极化性: 39.806843 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -2.65
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4