7-(2,4-dimethoxybenzenesulfonyl)-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 817144
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(N1Cc2c(c(ncn2)N(C)C)CC1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1S(=O)(=O)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C17H22N4O4S/c1-20(2)17-13-7-8-21(10-14(13)18-11-19-17)26(22,23)16-6-5-12(24-3)9-15(16)25-4/h5-6,9,11H,7-8,10H2,1-4H3
• InChIKey: PGLYSJDBJSWFDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.3164109
• LogD (pH = 7.4): 1.3358569
• Log P: 1.3361107
• 摩尔折射率: 99.7421 cm^3
• 极化性: 38.113792 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.68
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 4