5-methanesulfonyl-2-methyl-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}pyrimidin-4-amine

• ChemBase编号: 418730
• 分子式: C13H14N6O2S
• 平均质量: 318.35426
• 单一同位素质量: 318.08989472
• SMILES: n12c(nnc1cccc2)CNc1c(S(=O)(=O)C)cnc(n1)C
• Canonical SMILES: Cc1ncc(c(n1)NCc1nnc2n1cccc2)S(=O)(=O)C
• InChI: InChI=1S/C13H14N6O2S/c1-9-14-7-10(22(2,20)21)13(16-9)15-8-12-18-17-11-5-3-4-6-19(11)12/h3-7H,8H2,1-2H3,(H,14,15,16)
• InChIKey: MMIAKRISRMAJTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-2-methyl-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}pyrimidin-4-amine
• IUPAC传统名: 5-methanesulfonyl-2-methyl-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}pyrimidin-4-amine
• 别名: 2-methyl-5-(methylsulfonyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 13.5140505
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.627208
• LogD (pH = 7.4): -0.6268299
• Log P: -0.6268248
• 摩尔折射率: 85.8918 cm^3
• 极化性: 31.01739 Å^3
• 极化表面积: 102.14 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: 6
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.24
• 极化表面积: 102.14 Å^2
• 可自由旋转的化学键: 4