7-(2,3-dimethyl-1H-indole-7-carbonyl)-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 535786
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1CCc2c(=O)[nH]c(nc2CC1)C)C)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)C(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C20H22N4O2/c1-11-12(2)21-18-14(11)5-4-6-16(18)20(26)24-9-7-15-17(8-10-24)22-13(3)23-19(15)25/h4-6,21H,7-10H2,1-3H3,(H,22,23,25)
• InChIKey: TYQXFRJVGCUXAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,3-dimethyl-1H-indole-7-carbonyl)-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-(2,3-dimethyl-1H-indole-7-carbonyl)-2-methyl-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[(2,3-dimethyl-1H-indol-7-yl)carbonyl]-2-methyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 9.231217
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2295309
• LogD (pH = 7.4): 1.223987
• Log P: 1.2296162
• 摩尔折射率: 102.1493 cm^3
• 极化性: 38.70223 Å^3
• 极化表面积: 77.56 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.76
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 1