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

• ChemBase编号: 555227
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: n1(c(ncc1)C)c1c(CNc2nc(nc3c2CCNCC3)C)cccc1
• Canonical SMILES: Cc1nc(NCc2ccccc2n2ccnc2C)c2c(n1)CCNCC2
• InChI: InChI=1S/C20H24N6/c1-14-24-18-8-10-21-9-7-17(18)20(25-14)23-13-16-5-3-4-6-19(16)26-12-11-22-15(26)2/h3-6,11-12,21H,7-10,13H2,1-2H3,(H,23,24,25)
• InChIKey: ZWNXSIRTVRYFQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[2-(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-{[2-(2-methylimidazol-1-yl)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-methyl-N-[2-(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: 19.540617
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.092739
• LogD (pH = 7.4): 0.041557524
• Log P: 2.3085945
• 摩尔折射率: 115.5905 cm^3
• 极化性: 39.738625 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