5-methanesulfonyl-2-(3-methylbutyl)-4-(piperidin-3-yl)pyrimidine

• ChemBase编号: 469494
• 分子式: C15H25N3O2S
• 平均质量: 311.4429
• 单一同位素质量: 311.16674806
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)CCC(C)C)C1CNCCC1
• Canonical SMILES: CC(CCc1ncc(c(n1)C1CCCNC1)S(=O)(=O)C)C
• InChI: InChI=1S/C15H25N3O2S/c1-11(2)6-7-14-17-10-13(21(3,19)20)15(18-14)12-5-4-8-16-9-12/h10-12,16H,4-9H2,1-3H3
• InChIKey: XNOACPPBCZPICU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-2-(3-methylbutyl)-4-(piperidin-3-yl)pyrimidine
• IUPAC传统名: 5-methanesulfonyl-2-(3-methylbutyl)-4-(piperidin-3-yl)pyrimidine
• 别名: 2-(3-methylbutyl)-5-(methylsulfonyl)-4-piperidin-3-ylpyrimidine

理论计算性质

JChem

• Acid pKa: 19.55761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6485217
• LogD (pH = 7.4): -0.27819327
• Log P: 1.571628
• 摩尔折射率: 84.5969 cm^3
• 极化性: 33.588276 Å^3
• 极化表面积: 71.95 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: 1
• Log P: 1.0
• LOG S: -1.32
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 5