N,N-dimethyl-4-[({2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)methyl]benzene-1-sulfonamide

• ChemBase编号: 665722
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: S(=O)(=O)(c1ccc(CNc2nc(nc3c2CCNC3)C)cc1)N(C)C
• Canonical SMILES: Cc1nc(NCc2ccc(cc2)S(=O)(=O)N(C)C)c2c(n1)CNCC2
• InChI: InChI=1S/C17H23N5O2S/c1-12-20-16-11-18-9-8-15(16)17(21-12)19-10-13-4-6-14(7-5-13)25(23,24)22(2)3/h4-7,18H,8-11H2,1-3H3,(H,19,20,21)
• InChIKey: KEEPMLULTLYHPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[({2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)methyl]benzene-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-4-[({2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)methyl]benzenesulfonamide
• 别名: N,N-dimethyl-4-{[(2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]methyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 19.333576
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.020108
• LogD (pH = 7.4): 0.7174275
• Log P: 1.3201263
• 摩尔折射率: 100.4533 cm^3
• 极化性: 38.081005 Å^3
• 极化表面积: 87.22 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: 5
• 质子供体: 2
• Log P: 0.68
• LOG S: -1.41
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4