7-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 425536
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CCc2c(=O)n(c(nc2CC1)C)C
• Canonical SMILES: CC(=O)c1[nH]c(c(c1C)C(=O)N1CCc2c(CC1)c(=O)n(c(n2)C)C)C
• InChI: InChI=1S/C19H24N4O3/c1-10-16(11(2)20-17(10)12(3)24)19(26)23-8-6-14-15(7-9-23)21-13(4)22(5)18(14)25/h20H,6-9H2,1-5H3
• InChIKey: YVUHFPSXTHKBGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-2,3-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)carbonyl]-2,3-dimethyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 12.470091
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.087944634
• LogD (pH = 7.4): -0.08794036
• Log P: -0.08793702
• 摩尔折射率: 100.9986 cm^3
• 极化性: 36.831066 Å^3
• 极化表面积: 85.84 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: -0.17
• LOG S: -2.96
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 2