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

• ChemBase编号: 449727
• 分子式: C11H17N3O2S
• 平均质量: 255.33658
• 单一同位素质量: 255.1041478
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)C)C1CNCCC1
• Canonical SMILES: Cc1ncc(c(n1)C1CCCNC1)S(=O)(=O)C
• InChI: InChI=1S/C11H17N3O2S/c1-8-13-7-10(17(2,15)16)11(14-8)9-4-3-5-12-6-9/h7,9,12H,3-6H2,1-2H3
• InChIKey: SRHHXSZSDGHNFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.559559
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4466517
• LogD (pH = 7.4): -2.0780518
• Log P: -0.22575116
• 摩尔折射率: 66.2194 cm^3
• 极化性: 26.244593 Å^3
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.94
• LOG S: 0.59
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 2