N-(cyclohexylmethyl)-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine

• ChemBase编号: 721857
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NCC1CCCCC1)C1CNCCC1
• Canonical SMILES: CS(=O)(=O)c1cnc(nc1C1CCCNC1)NCC1CCCCC1
• InChI: InChI=1S/C17H28N4O2S/c1-24(22,23)15-12-20-17(19-10-13-6-3-2-4-7-13)21-16(15)14-8-5-9-18-11-14/h12-14,18H,2-11H2,1H3,(H,19,20,21)
• InChIKey: DYNMGQDZDKSSOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.433627
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5880665
• LogD (pH = 7.4): -0.33421886
• Log P: 1.546747
• 摩尔折射率: 97.4798 cm^3
• 极化性: 37.76462 Å^3
• 极化表面积: 83.98 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: 5
• 质子供体: 2
• Log P: 1.42
• LOG S: -1.98
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5