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

• ChemBase编号: 415518
• 分子式: C18H30N4O2S
• 平均质量: 366.5214
• 单一同位素质量: 366.20894722
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NC1CCCCCCC1)C1CNCCC1
• Canonical SMILES: CS(=O)(=O)c1cnc(nc1C1CCCNC1)NC1CCCCCCC1
• InChI: InChI=1S/C18H30N4O2S/c1-25(23,24)16-13-20-18(21-15-9-5-3-2-4-6-10-15)22-17(16)14-8-7-11-19-12-14/h13-15,19H,2-12H2,1H3,(H,20,21,22)
• InChIKey: MLZDPMAFWLCLPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-cyclooctyl-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine
• 别名: N-cyclooctyl-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): -1.0138456
• LogD (pH = 7.4): 0.24032135
• Log P: 2.1208715
• 摩尔折射率: 101.951 cm^3
• 极化性: 39.602367 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: 2.02
• LOG S: -2.59
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 4