5-methanesulfonyl-2-methyl-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)pyrimidin-4-amine

• ChemBase编号: 529198
• 分子式: C15H17N5O2S
• 平均质量: 331.39278
• 单一同位素质量: 331.11029581
• SMILES: n12c(nc(c1)CNc1c(S(=O)(=O)C)cnc(n1)C)ccc(c2)C
• Canonical SMILES: Cc1ncc(c(n1)NCc1nc2n(c1)cc(cc2)C)S(=O)(=O)C
• InChI: InChI=1S/C15H17N5O2S/c1-10-4-5-14-19-12(9-20(14)8-10)6-17-15-13(23(3,21)22)7-16-11(2)18-15/h4-5,7-9H,6H2,1-3H3,(H,16,17,18)
• InChIKey: ANXLKSIRUFZVHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-2-methyl-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)pyrimidin-4-amine
• IUPAC传统名: 5-methanesulfonyl-2-methyl-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)pyrimidin-4-amine
• 别名: 2-methyl-N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-5-(methylsulfonyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 13.999773
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.19099653
• LogD (pH = 7.4): 0.9198174
• Log P: 0.947387
• 摩尔折射率: 90.8676 cm^3
• 极化性: 33.615578 Å^3
• 极化表面积: 89.25 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: 1.63
• LOG S: -3.5
• 极化表面积: 89.25 Å^2
• 可自由旋转的化学键: 4