N-(1H-imidazol-2-ylmethyl)-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine

• ChemBase编号: 595114
• 分子式: C14H20N6O2S
• 平均质量: 336.4126
• 单一同位素质量: 336.13684491
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NCc1ncc[nH]1)C1CNCCC1
• Canonical SMILES: CS(=O)(=O)c1cnc(nc1C1CCCNC1)NCc1ncc[nH]1
• InChI: InChI=1S/C14H20N6O2S/c1-23(21,22)11-8-18-14(19-9-12-16-5-6-17-12)20-13(11)10-3-2-4-15-7-10/h5-6,8,10,15H,2-4,7,9H2,1H3,(H,16,17)(H,18,19,20)
• InChIKey: ZUZQPXHFSFRAOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine
• 别名: N-(1H-imidazol-2-ylmethyl)-5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.023122
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.655788
• LogD (pH = 7.4): -2.7932866
• Log P: -0.8883668
• 摩尔折射率: 88.6292 cm^3
• 极化性: 33.895473 Å^3
• 极化表面积: 112.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.62
• LOG S: -0.57
• 极化表面积: 112.66 Å^2
• 可自由旋转的化学键: 5