4-[2-({2-methylpyrido[2,3-d]pyrimidin-4-yl}amino)ethyl]benzene-1-sulfonamide

• ChemBase编号: 415010
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNc1nc(nc2c1cccn2)C)N
• Canonical SMILES: Cc1nc(NCCc2ccc(cc2)S(=O)(=O)N)c2c(n1)nccc2
• InChI: InChI=1S/C16H17N5O2S/c1-11-20-15-14(3-2-9-18-15)16(21-11)19-10-8-12-4-6-13(7-5-12)24(17,22)23/h2-7,9H,8,10H2,1H3,(H2,17,22,23)(H,18,19,20,21)
• InChIKey: KTNJNCGGPFVSKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-({2-methylpyrido[2,3-d]pyrimidin-4-yl}amino)ethyl]benzene-1-sulfonamide
• IUPAC传统名: 4-[2-({2-methylpyrido[2,3-d]pyrimidin-4-yl}amino)ethyl]benzenesulfonamide
• 别名: 4-{2-[(2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]ethyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.40259
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.949879
• LogD (pH = 7.4): 1.9495625
• Log P: 1.9499578
• 摩尔折射率: 94.8736 cm^3
• 极化性: 35.866463 Å^3
• 极化表面积: 110.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.42
• LOG S: -3.29
• 极化表面积: 110.86 Å^2
• 可自由旋转的化学键: 5