5-methanesulfonyl-2-methyl-N-(pyridin-4-ylmethyl)pyrimidin-4-amine

• ChemBase编号: 642063
• 分子式: C12H14N4O2S
• 平均质量: 278.33016
• 单一同位素质量: 278.08374671
• SMILES: S(=O)(=O)(c1c(nc(nc1)C)NCc1ccncc1)C
• Canonical SMILES: Cc1ncc(c(n1)NCc1ccncc1)S(=O)(=O)C
• InChI: InChI=1S/C12H14N4O2S/c1-9-14-8-11(19(2,17)18)12(16-9)15-7-10-3-5-13-6-4-10/h3-6,8H,7H2,1-2H3,(H,14,15,16)
• InChIKey: HVCDFQKYJRNUPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-2-methyl-N-(pyridin-4-ylmethyl)pyrimidin-4-amine
• IUPAC传统名: 5-methanesulfonyl-2-methyl-N-(pyridin-4-ylmethyl)pyrimidin-4-amine
• 别名: 2-methyl-5-(methylsulfonyl)-N-(pyridin-4-ylmethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.720636
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.024464387
• LogD (pH = 7.4): 0.08477693
• Log P: 0.08641341
• 摩尔折射率: 74.3133 cm^3
• 极化性: 27.996569 Å^3
• 极化表面积: 84.84 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: 0.55
• LOG S: -0.53
• 极化表面积: 84.84 Å^2
• 可自由旋转的化学键: 4