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

• ChemBase编号: 334693
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)CCC(=O)Nc1ccccc1)CC2)C)C
• Canonical SMILES: O=C(Nc1ccccc1)CCC(=O)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C20H24N4O3/c1-14-21-17-11-13-24(12-10-16(17)20(27)23(14)2)19(26)9-8-18(25)22-15-6-4-3-5-7-15/h3-7H,8-13H2,1-2H3,(H,22,25)
• InChIKey: PEZIOYHJWGAKIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.18113
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.04652802
• LogD (pH = 7.4): 0.046537526
• Log P: 0.04653772
• 摩尔折射率: 104.2687 cm^3
• 极化性: 38.77101 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.31
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4