methyl 3-ethyl-2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-3H-imidazo[4,5-b]pyridine-6-carboxylate

• ChemBase编号: 638098
• 分子式: C16H22N4O4
• 平均质量: 334.37028
• 单一同位素质量: 334.1641052
• SMILES: c1(n(c2c(n1)cc(C(=O)OC)cn2)CC)N1CCC(CC1)(O)CO
• Canonical SMILES: COC(=O)c1cnc2c(c1)nc(n2CC)N1CCC(CC1)(O)CO
• InChI: InChI=1S/C16H22N4O4/c1-3-20-13-12(8-11(9-17-13)14(22)24-2)18-15(20)19-6-4-16(23,10-21)5-7-19/h8-9,21,23H,3-7,10H2,1-2H3
• InChIKey: KWOJAMITSJILRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-ethyl-2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-3H-imidazo[4,5-b]pyridine-6-carboxylate
• IUPAC传统名: methyl 3-ethyl-2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]imidazo[4,5-b]pyridine-6-carboxylate
• 别名: methyl 3-ethyl-2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-3H-imidazo[4,5-b]pyridine-6-carboxylate

理论计算性质

JChem

• Acid pKa: 13.806466
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.33687007
• LogD (pH = 7.4): 0.3372695
• Log P: 0.33727476
• 摩尔折射率: 88.2429 cm^3
• 极化性: 33.86983 Å^3
• 极化表面积: 100.71 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: 2
• Log P: 0.44
• LOG S: -2.01
• 极化表面积: 100.71 Å^2
• 可自由旋转的化学键: 5