N-(4-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}phenyl)butanamide

• ChemBase编号: 842029
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)c1ccc(NC(=O)CCC)cc1)CC2)C)C
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)C(=O)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C21H26N4O3/c1-4-5-19(26)23-16-8-6-15(7-9-16)20(27)25-12-10-17-18(11-13-25)22-14(2)24(3)21(17)28/h6-9H,4-5,10-13H2,1-3H3,(H,23,26)
• InChIKey: LHNLWOZSZYDDOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.60372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0243554
• LogD (pH = 7.4): 1.0243621
• Log P: 1.0243624
• 摩尔折射率: 109.8595 cm^3
• 极化性: 40.39206 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: 0.7
• LOG S: -2.58
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4