methyl 4-{[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}thiophene-2-carboxylate

• ChemBase编号: 449479
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: c1(scc(c1)CN1CCC(c2nc(nc(c2)O)C)CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1scc(c1)CN1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C17H21N3O3S/c1-11-18-14(8-16(21)19-11)13-3-5-20(6-4-13)9-12-7-15(24-10-12)17(22)23-2/h7-8,10,13H,3-6,9H2,1-2H3,(H,18,19,21)
• InChIKey: GYASIXKTPXMCTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}thiophene-2-carboxylate
• IUPAC传统名: methyl 4-{[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}thiophene-2-carboxylate
• 别名: methyl 4-{[4-(6-hydroxy-2-methyl-4-pyrimidinyl)-1-piperidinyl]methyl}-2-thiophenecarboxylate

理论计算性质

JChem

• Acid pKa: 12.69364
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1289303
• LogD (pH = 7.4): 2.8072882
• Log P: 3.2189682
• 摩尔折射率: 93.4867 cm^3
• 极化性: 35.407837 Å^3
• 极化表面积: 75.55 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: 6
• 质子供体: 1
• Log P: 0.36
• LOG S: -1.03
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5