N-(2-methoxy-5-methylphenyl)-2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide

• ChemBase编号: 394150
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)Nc1c(ccc(c1)C)OC)CC2)C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCc2c(CC1)c(=O)n(c(n2)C)C)C
• InChI: InChI=1S/C19H24N4O3/c1-12-5-6-17(26-4)16(11-12)21-19(25)23-9-7-14-15(8-10-23)20-13(2)22(3)18(14)24/h5-6,11H,7-10H2,1-4H3,(H,21,25)
• InChIKey: CVTNHAYQCIONEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxy-5-methylphenyl)-2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• IUPAC传统名: N-(2-methoxy-5-methylphenyl)-2,3-dimethyl-4-oxo-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• 别名: N-(2-methoxy-5-methylphenyl)-2,3-dimethyl-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 11.885824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0508169
• LogD (pH = 7.4): 1.0508087
• Log P: 1.0508221
• 摩尔折射率: 101.7343 cm^3
• 极化性: 37.457317 Å^3
• 极化表面积: 74.24 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: 0.81
• LOG S: -2.49
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 2