3-methyl-5-(2-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 747624
• 分子式: C16H19N5O4
• 平均质量: 345.35316
• 单一同位素质量: 345.14370411
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CCc2c(=O)[nH]c(nc2CC1)C)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)C(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C16H19N5O4/c1-9-18-12-4-6-21(5-3-11(12)14(23)19-9)13(22)7-10-8-17-16(25)20(2)15(10)24/h8H,3-7H2,1-2H3,(H,17,25)(H,18,19,23)
• InChIKey: DGQRSYWXUYEKQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-(2-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 3-methyl-5-(2-{2-methyl-4-oxo-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-oxoethyl)-1H-pyrimidine-2,4-dione
• 别名: 3-methyl-5-[2-(2-methyl-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.211222
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3247812
• LogD (pH = 7.4): -2.3306222
• Log P: -2.3246949
• 摩尔折射率: 89.0472 cm^3
• 极化性: 33.226593 Å^3
• 极化表面积: 111.18 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: 5
• 质子供体: 2
• Log P: 0.01
• LOG S: -3.04
• 极化表面积: 120.92 Å^2
• 可自由旋转的化学键: 2