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

• ChemBase编号: 741520
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: S(=O)(=O)(N1Cc2c(c(ncn2)N(C)C)CC1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1S(=O)(=O)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C16H20N4O2S/c1-12-6-4-5-7-15(12)23(21,22)20-9-8-13-14(10-20)17-11-18-16(13)19(2)3/h4-7,11H,8-10H2,1-3H3
• InChIKey: BMIUQTBYOUCMIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-7-(2-methylbenzenesulfonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,N-dimethyl-7-(2-methylbenzenesulfonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,N-dimethyl-7-[(2-methylphenyl)sulfonyl]-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): 2.1451747
• LogD (pH = 7.4): 2.1646209
• Log P: 2.1648746
• 摩尔折射率: 91.8569 cm^3
• 极化性: 34.7942 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.47
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2