5-methanesulfonyl-4-(piperidin-3-yl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 579430
• 分子式: C16H25N7O2S
• 平均质量: 379.4804
• 单一同位素质量: 379.17904408
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NCc1n(cnn1)CCC)C1CNCCC1
• Canonical SMILES: CCCn1cnnc1CNc1ncc(c(n1)C1CCCNC1)S(=O)(=O)C
• InChI: InChI=1S/C16H25N7O2S/c1-3-7-23-11-20-22-14(23)10-19-16-18-9-13(26(2,24)25)15(21-16)12-5-4-6-17-8-12/h9,11-12,17H,3-8,10H2,1-2H3,(H,18,19,21)
• InChIKey: WEJUVKLXLQPEBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-4-(piperidin-3-yl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 5-methanesulfonyl-4-(piperidin-3-yl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrimidin-2-amine
• 别名: 5-(methylsulfonyl)-4-piperidin-3-yl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.040148
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.880493
• LogD (pH = 7.4): -2.625707
• Log P: -0.74581206
• 摩尔折射率: 103.0147 cm^3
• 极化性: 38.468105 Å^3
• 极化表面积: 114.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.79
• LOG S: -1.59
• 极化表面积: 114.69 Å^2
• 可自由旋转的化学键: 7