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

• ChemBase编号: 746949
• 分子式: C15H24N4O2S
• 平均质量: 324.44166
• 单一同位素质量: 324.16199703
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NC1CCCC1)C1CNCCC1
• Canonical SMILES: CS(=O)(=O)c1cnc(nc1C1CCCNC1)NC1CCCC1
• InChI: InChI=1S/C15H24N4O2S/c1-22(20,21)13-10-17-15(18-12-6-2-3-7-12)19-14(13)11-5-4-8-16-9-11/h10-12,16H,2-9H2,1H3,(H,17,18,19)
• InChIKey: TUYAPUFKSAPFGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-cyclopentyl-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine
• 别名: N-cyclopentyl-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): -2.3475516
• LogD (pH = 7.4): -1.0933846
• Log P: 0.7871655
• 摩尔折射率: 88.148 cm^3
• 极化性: 34.091476 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: 0.33
• LOG S: -0.84
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 4