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

• ChemBase编号: 489279
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c12c(=O)[nH]c(nc1CCN(C(=O)c1c3c(nc(c1)C)ccc(c3)CC)CC2)C
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCc2c(CC1)nc([nH]c2=O)C
• InChI: InChI=1S/C22H24N4O2/c1-4-15-5-6-19-17(12-15)18(11-13(2)23-19)22(28)26-9-7-16-20(8-10-26)24-14(3)25-21(16)27/h5-6,11-12H,4,7-10H2,1-3H3,(H,24,25,27)
• InChIKey: DNLABJQJQWOQOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(6-ethyl-2-methylquinoline-4-carbonyl)-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-(6-ethyl-2-methylquinoline-4-carbonyl)-2-methyl-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[(6-ethyl-2-methyl-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): 1.6598203
• LogD (pH = 7.4): 1.659194
• Log P: 1.6648864
• 摩尔折射率: 109.0269 cm^3
• 极化性: 41.957424 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.8
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2