1,3-dimethyl-6-{4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 825910
• 分子式: C15H17N5O4
• 平均质量: 331.32658
• 单一同位素质量: 331.12805405
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CCc2c(=O)[nH]cnc2CC1
• Canonical SMILES: O=c1[nH]cnc2c1CCN(CC2)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C15H17N5O4/c1-18-11(7-12(21)19(2)15(18)24)14(23)20-5-3-9-10(4-6-20)16-8-17-13(9)22/h7-8H,3-6H2,1-2H3,(H,16,17,22)
• InChIKey: RBRSBCPQMCZOGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.374113
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.042038
• LogD (pH = 7.4): -2.0460286
• Log P: -2.0419683
• 摩尔折射率: 86.1352 cm^3
• 极化性: 31.403255 Å^3
• 极化表面积: 102.39 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: 5
• 质子供体: 1
• Log P: -0.93
• LOG S: -2.13
• 极化表面积: 110.06 Å^2
• 可自由旋转的化学键: 1