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

• ChemBase编号: 321048
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)c1c(nccc1)OCC)CC2)C)C
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C18H22N4O3/c1-4-25-16-14(6-5-9-19-16)18(24)22-10-7-13-15(8-11-22)20-12(2)21(3)17(13)23/h5-6,9H,4,7-8,10-11H2,1-3H3
• InChIKey: DIQKTHLWHCWUNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.21740651
• LogD (pH = 7.4): 0.21746852
• Log P: 0.2174693
• 摩尔折射率: 95.137 cm^3
• 极化性: 35.31627 Å^3
• 极化表面积: 75.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.35
• LOG S: -2.0
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 3