2-methyl-6-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-3-yl]pyrimidin-4-ol

• ChemBase编号: 610238
• 分子式: C14H18N4OS
• 平均质量: 290.38392
• 单一同位素质量: 290.12013222
• SMILES: c1(nc(cs1)C)N1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Cc1csc(n1)N1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C14H18N4OS/c1-9-8-20-14(15-9)18-5-3-4-11(7-18)12-6-13(19)17-10(2)16-12/h6,8,11H,3-5,7H2,1-2H3,(H,16,17,19)
• InChIKey: BQQUQTLXGYCHGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-3-yl]pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-3-yl]pyrimidin-4-ol
• 别名: 2-methyl-6-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-3-yl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.671231
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.140028
• LogD (pH = 7.4): 3.1414654
• Log P: 3.141486
• 摩尔折射率: 79.5766 cm^3
• 极化性: 29.604855 Å^3
• 极化表面积: 62.14 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: 4
• 质子供体: 1
• Log P: 0.27
• LOG S: -4.93
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 2