4-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}pyrrolidin-2-one

• ChemBase编号: 858388
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)C1CC(=O)NC1)CC2)C)C
• Canonical SMILES: O=C1NCC(C1)C(=O)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C15H20N4O3/c1-9-17-12-4-6-19(5-3-11(12)15(22)18(9)2)14(21)10-7-13(20)16-8-10/h10H,3-8H2,1-2H3,(H,16,20)
• InChIKey: MOESXMXNJZDCDR-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]azepine-7-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 4-{2,3-dimethyl-4-oxo-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}pyrrolidin-2-one
• 别名: 2,3-dimethyl-7-[(5-oxopyrrolidin-3-yl)carbonyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 14.030693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.19025
• LogD (pH = 7.4): -2.1902387
• Log P: -2.1902385
• 摩尔折射率: 80.7982 cm^3
• 极化性: 30.357632 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.13
• LOG S: -1.77
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 1