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

• ChemBase编号: 637935
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: S(=O)(=O)(N1Cc2c(c(ncn2)N(C)C)CC1)c1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)S(=O)(=O)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C17H22N4O3S/c1-12-9-13(5-6-16(12)24-4)25(22,23)21-8-7-14-15(10-21)18-11-19-17(14)20(2)3/h5-6,9,11H,7-8,10H2,1-4H3
• InChIKey: FEWZGRFNPAEKMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-methoxy-3-methylbenzenesulfonyl)-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-(4-methoxy-3-methylbenzenesulfonyl)-N,N-dimethyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-[(4-methoxy-3-methylphenyl)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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9875035
• LogD (pH = 7.4): 2.0069497
• Log P: 2.0072033
• 摩尔折射率: 98.3201 cm^3
• 极化性: 37.329235 Å^3
• 极化表面积: 75.63 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: 0
• Log P: 2.68
• LOG S: -4.13
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 3