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

• ChemBase编号: 754622
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: c1(nc(nc2c1CCNCC2)C)NCc1ccc(n2c(ncc2)C)cc1
• Canonical SMILES: Cc1nc(NCc2ccc(cc2)n2ccnc2C)c2c(n1)CCNCC2
• InChI: InChI=1S/C20H24N6/c1-14-24-19-8-10-21-9-7-18(19)20(25-14)23-13-16-3-5-17(6-4-16)26-12-11-22-15(26)2/h3-6,11-12,21H,7-10,13H2,1-2H3,(H,23,24,25)
• InChIKey: BXSSNDVWLJBOSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.672913
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0935557
• LogD (pH = 7.4): 0.040902447
• Log P: 2.3085945
• 摩尔折射率: 115.5905 cm^3
• 极化性: 39.737312 Å^3
• 极化表面积: 67.66 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: 2
• Log P: 1.96
• LOG S: -2.41
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 4