5-methanesulfonyl-2-(2-methyl-1,3-thiazol-4-yl)-4-(piperidin-3-yl)pyrimidine

• ChemBase编号: 702168
• 分子式: C14H18N4O2S2
• 平均质量: 338.44832
• 单一同位素质量: 338.08711784
• SMILES: c1(nc(sc1)C)c1nc(c(S(=O)(=O)C)cn1)C1CNCCC1
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)C1CCCNC1)S(=O)(=O)C
• InChI: InChI=1S/C14H18N4O2S2/c1-9-17-11(8-21-9)14-16-7-12(22(2,19)20)13(18-14)10-4-3-5-15-6-10/h7-8,10,15H,3-6H2,1-2H3
• InChIKey: WXFCGNCHNQFSFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-2-(2-methyl-1,3-thiazol-4-yl)-4-(piperidin-3-yl)pyrimidine
• IUPAC传统名: 5-methanesulfonyl-2-(2-methyl-1,3-thiazol-4-yl)-4-(piperidin-3-yl)pyrimidine
• 别名: 5-(methylsulfonyl)-2-(2-methyl-1,3-thiazol-4-yl)-4-piperidin-3-ylpyrimidine

理论计算性质

JChem

• Acid pKa: 19.536676
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4149644
• LogD (pH = 7.4): -1.0261813
• Log P: 0.7968803
• 摩尔折射率: 96.2832 cm^3
• 极化性: 34.32488 Å^3
• 极化表面积: 84.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.19
• LOG S: -0.5
• 极化表面积: 84.84 Å^2
• 可自由旋转的化学键: 3