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

• ChemBase编号: 859231
• 分子式: C15H16Cl2N4O2S
• 平均质量: 387.28414
• 单一同位素质量: 386.03710213
• SMILES: S(=O)(=O)(c1c(c(Cl)ccc1)Cl)N1Cc2c(c(ncn2)N(C)C)CC1
• Canonical SMILES: CN(c1ncnc2c1CCN(C2)S(=O)(=O)c1cccc(c1Cl)Cl)C
• InChI: InChI=1S/C15H16Cl2N4O2S/c1-20(2)15-10-6-7-21(8-12(10)18-9-19-15)24(22,23)13-5-3-4-11(16)14(13)17/h3-5,9H,6-8H2,1-2H3
• InChIKey: NVEOTGPQHBKGJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,3-dichlorobenzenesulfonyl)-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-(2,3-dichlorobenzenesulfonyl)-N,N-dimethyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-[(2,3-dichlorophenyl)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): 2.8398428
• LogD (pH = 7.4): 2.859289
• Log P: 2.8595426
• 摩尔折射率: 96.4253 cm^3
• 极化性: 36.925568 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: 2.89
• LOG S: -4.49
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2