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

• ChemBase编号: 600481
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c12c(=O)[nH]c(nc1CCN(C(=O)c1c3c(nc(c1)C)ccc(c3)C)CC2)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)C(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C21H22N4O2/c1-12-4-5-18-16(10-12)17(11-13(2)22-18)21(27)25-8-6-15-19(7-9-25)23-14(3)24-20(15)26/h4-5,10-11H,6-9H2,1-3H3,(H,23,24,26)
• InChIKey: CCVXQABYANWFTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,6-dimethylquinoline-4-carbonyl)-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-(2,6-dimethylquinoline-4-carbonyl)-2-methyl-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[(2,6-dimethyl-4-quinolinyl)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: 9.231218
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2151034
• LogD (pH = 7.4): 1.2146235
• Log P: 1.2203176
• 摩尔折射率: 104.4259 cm^3
• 极化性: 40.115303 Å^3
• 极化表面积: 74.66 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: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.23
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 1