2-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-oxo-N-phenylacetamide

• ChemBase编号: 580999
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)C(=O)Nc1ccccc1)CC2)C)C
• Canonical SMILES: O=C(C(=O)N1CCc2c(CC1)c(=O)n(c(n2)C)C)Nc1ccccc1
• InChI: InChI=1S/C18H20N4O3/c1-12-19-15-9-11-22(10-8-14(15)17(24)21(12)2)18(25)16(23)20-13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3,(H,20,23)
• InChIKey: HUVRUECMIXTVMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-oxo-N-phenylacetamide
• IUPAC传统名: 2-{2,3-dimethyl-4-oxo-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-oxo-N-phenylacetamide
• 别名: 2-(2,3-dimethyl-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepin-7-yl)-2-oxo-N-phenylacetamide

理论计算性质

JChem

• Acid pKa: 11.264816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18126123
• LogD (pH = 7.4): 0.1812127
• Log P: 0.18126911
• 摩尔折射率: 95.1703 cm^3
• 极化性: 35.098328 Å^3
• 极化表面积: 82.08 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: 0.34
• LOG S: -3.28
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 2