N-methyl-N-[2-({2-methylpyrido[2,3-d]pyrimidin-4-yl}amino)ethyl]methanesulfonamide

• ChemBase编号: 395075
• 分子式: C12H17N5O2S
• 平均质量: 295.36068
• 单一同位素质量: 295.11029581
• SMILES: S(=O)(=O)(N(CCNc1nc(nc2c1cccn2)C)C)C
• Canonical SMILES: Cc1nc(NCCN(S(=O)(=O)C)C)c2c(n1)nccc2
• InChI: InChI=1S/C12H17N5O2S/c1-9-15-11-10(5-4-6-13-11)12(16-9)14-7-8-17(2)20(3,18)19/h4-6H,7-8H2,1-3H3,(H,13,14,15,16)
• InChIKey: IRXXEBPBUCHMQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-({2-methylpyrido[2,3-d]pyrimidin-4-yl}amino)ethyl]methanesulfonamide
• IUPAC传统名: N-methyl-N-[2-({2-methylpyrido[2,3-d]pyrimidin-4-yl}amino)ethyl]methanesulfonamide
• 别名: N-methyl-N-{2-[(2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]ethyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 18.307253
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.22206646
• LogD (pH = 7.4): 0.22213782
• Log P: 0.22213873
• 摩尔折射率: 79.2394 cm^3
• 极化性: 30.096207 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: -0.17
• LOG S: -1.81
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 4