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

• ChemBase编号: 765630
• 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)NC1CCCCCC1)C1CNCCC1
• Canonical SMILES: CS(=O)(=O)c1cnc(nc1C1CCCNC1)NC1CCCCCC1
• InChI: InChI=1S/C17H28N4O2S/c1-24(22,23)15-12-19-17(20-14-8-4-2-3-5-9-14)21-16(15)13-7-6-10-18-11-13/h12-14,18H,2-11H2,1H3,(H,19,20,21)
• InChIKey: JFPLAGBRUFMTJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 37.764553 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
• Acid pKa: 14.057745
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4584142
• LogD (pH = 7.4): -0.20424731
• Log P: 1.6763029
• 摩尔折射率: 97.35 cm^3

Provided by Chembridge

• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 1.45
• LOG S: -2.0