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

• ChemBase编号: 654005
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: S(=O)(=O)(N1Cc2c(c(=O)[nH]c(n2)N(C)C)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1S(=O)(=O)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C16H20N4O4S/c1-19(2)16-17-12-10-20(9-8-11(12)15(21)18-16)25(22,23)14-7-5-4-6-13(14)24-3/h4-7H,8-10H2,1-3H3,(H,17,18,21)
• InChIKey: RDDMNWLKAHVOBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.005742
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.19714312
• LogD (pH = 7.4): 0.20909959
• Log P: 0.21883751
• 摩尔折射率: 94.4173 cm^3
• 极化性: 36.147083 Å^3
• 极化表面积: 91.31 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: 5
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.17
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 3