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

• ChemBase编号: 406541
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: S(=O)(=O)(N1Cc2c(c(ncn2)N(C)C)CC1)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)S(=O)(=O)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C17H22N4O2S/c1-4-13-5-7-14(8-6-13)24(22,23)21-10-9-15-16(11-21)18-12-19-17(15)20(2)3/h5-8,12H,4,9-11H2,1-3H3
• InChIKey: PMKALKVBZCGWFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-ethylbenzenesulfonyl)-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-(4-ethylbenzenesulfonyl)-N,N-dimethyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-[(4-ethylphenyl)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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5897434
• LogD (pH = 7.4): 2.6091895
• Log P: 2.6094434
• 摩尔折射率: 96.4579 cm^3
• 极化性: 36.629112 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.02
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3