2-methyl-7-{1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 455353
• 分子式: C19H27N7O2
• 平均质量: 385.46338
• 单一同位素质量: 385.22262314
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)N1CCc2c(=O)[nH]c(nc2CC1)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)C(=O)c1nnn(c1)CCC1CCCCN1
• InChI: InChI=1S/C19H27N7O2/c1-13-21-16-7-10-25(9-6-15(16)18(27)22-13)19(28)17-12-26(24-23-17)11-5-14-4-2-3-8-20-14/h12,14,20H,2-11H2,1H3,(H,21,22,27)
• InChIKey: ZOPLTZCCNHZQCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-{1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2-methyl-7-{1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carbonyl}-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2-methyl-7-{[1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 9.204072
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7655344
• LogD (pH = 7.4): -3.1128523
• Log P: -1.4725899
• 摩尔折射率: 117.1623 cm^3
• 极化性: 39.57647 Å^3
• 极化表面积: 104.51 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: 6
• 质子供体: 2
• Log P: -1.02
• LOG S: -2.45
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 4