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

• ChemBase编号: 758269
• 分子式: C16H19N3O5S
• 平均质量: 365.40416
• 单一同位素质量: 365.10454172
• SMILES: S(=O)(=O)(N1Cc2c(c(=O)[nH]c(n2)C)CC1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1S(=O)(=O)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C16H19N3O5S/c1-10-17-13-9-19(7-6-12(13)16(20)18-10)25(21,22)15-5-4-11(23-2)8-14(15)24-3/h4-5,8H,6-7,9H2,1-3H3,(H,17,18,20)
• InChIKey: DFWXMKUBYOTWDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.221703
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.20211421
• LogD (pH = 7.4): -0.20779304
• Log P: -0.20204034
• 摩尔折射率: 92.0124 cm^3
• 极化性: 35.70911 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: 2.04
• LOG S: -3.61
• 极化表面积: 101.59 Å^2
• 可自由旋转的化学键: 3