N-[2-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)ethyl]-N-methylmethanesulfonamide

• ChemBase编号: 597034
• 分子式: C13H19N5O2S
• 平均质量: 309.38726
• 单一同位素质量: 309.12594587
• SMILES: S(=O)(=O)(N(CCNc1c2c(nc(cc2C)C)ncn1)C)C
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C13H19N5O2S/c1-9-7-10(2)17-13-11(9)12(15-8-16-13)14-5-6-18(3)21(4,19)20/h7-8H,5-6H2,1-4H3,(H,14,15,16,17)
• InChIKey: ZONMSXKTSAACRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)ethyl]-N-methylmethanesulfonamide
• IUPAC传统名: N-[2-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)ethyl]-N-methylmethanesulfonamide
• 别名: N-{2-[(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)amino]ethyl}-N-methylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 18.192616
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.02588594
• LogD (pH = 7.4): -0.015139232
• Log P: -0.015000447
• 摩尔折射率: 84.2477 cm^3
• 极化性: 31.854263 Å^3
• 极化表面积: 88.08 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: 1
• Log P: 0.69
• LOG S: -2.05
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 4