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

• ChemBase编号: 455325
• 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)N1C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)c1nc2c(n1CC)ncc(c2)C(=O)OC
• InChI: InChI=1S/C16H22N4O4/c1-3-20-14-12(6-11(7-17-14)15(23)24-2)18-16(20)19-5-4-10(9-21)13(22)8-19/h6-7,10,13,21-22H,3-5,8-9H2,1-2H3/t10-,13+/m1/s1
• InChIKey: VSAPCILWFULCCO-MFKMUULPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.434962
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5304697
• LogD (pH = 7.4): 0.53085697
• Log P: 0.5308619
• 摩尔折射率: 88.1417 cm^3
• 极化性: 33.86982 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: 0.11
• LOG S: -1.73
• 极化表面积: 100.71 Å^2
• 可自由旋转的化学键: 5