7-(2,5-dimethoxy-4-methylbenzenesulfonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 334084
• 分子式: C16H19N3O5S
• 平均质量: 365.40416
• 单一同位素质量: 365.10454172
• SMILES: S(=O)(=O)(c1cc(c(cc1OC)C)OC)N1Cc2c(c(=O)[nH]cn2)CC1
• Canonical SMILES: COc1cc(C)c(cc1S(=O)(=O)N1CCc2c(C1)nc[nH]c2=O)OC
• InChI: InChI=1S/C16H19N3O5S/c1-10-6-14(24-3)15(7-13(10)23-2)25(21,22)19-5-4-11-12(8-19)17-9-18-16(11)20/h6-7,9H,4-5,8H2,1-3H3,(H,17,18,20)
• InChIKey: QLRBPTMZFMEFLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,5-dimethoxy-4-methylbenzenesulfonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(2,5-dimethoxy-4-methylbenzenesulfonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(2,5-dimethoxy-4-methylphenyl)sulfonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.364621
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.26262698
• LogD (pH = 7.4): 0.2585331
• Log P: 0.26268232
• 摩尔折射率: 92.5631 cm^3
• 极化性: 35.636898 Å^3
• 极化表面积: 97.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.49
• 极化表面积: 101.59 Å^2
• 可自由旋转的化学键: 3