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

• ChemBase编号: 651949
• 分子式: C16H26N4O2S
• 平均质量: 338.46824
• 单一同位素质量: 338.17764709
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NC1CCCCC1)C1CNCCC1
• Canonical SMILES: CS(=O)(=O)c1cnc(nc1C1CCCNC1)NC1CCCCC1
• InChI: InChI=1S/C16H26N4O2S/c1-23(21,22)14-11-18-16(19-13-7-3-2-4-8-13)20-15(14)12-6-5-9-17-10-12/h11-13,17H,2-10H2,1H3,(H,18,19,20)
• InChIKey: YBUUOYFDRCDDOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.057745
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9029828
• LogD (pH = 7.4): -0.648816
• Log P: 1.2317342
• 摩尔折射率: 92.749 cm^3
• 极化性: 35.927555 Å^3
• 极化表面积: 83.98 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: 2
• Log P: 0.89
• LOG S: -1.42
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 4