methyl 3-ethyl-2-(2-methoxypyridin-3-yl)-3H-imidazo[4,5-b]pyridine-6-carboxylate

• ChemBase编号: 743800
• 分子式: C16H16N4O3
• 平均质量: 312.32324
• 单一同位素质量: 312.12224039
• SMILES: c1(n(c2c(n1)cc(C(=O)OC)cn2)CC)c1c(nccc1)OC
• Canonical SMILES: COC(=O)c1cnc2c(c1)nc(n2CC)c1cccnc1OC
• InChI: InChI=1S/C16H16N4O3/c1-4-20-13(11-6-5-7-17-15(11)22-2)19-12-8-10(16(21)23-3)9-18-14(12)20/h5-9H,4H2,1-3H3
• InChIKey: FMIMMFVGCDULOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2369304
• LogD (pH = 7.4): 2.2371361
• Log P: 2.2371387
• 摩尔折射率: 94.1562 cm^3
• 极化性: 33.02189 Å^3
• 极化表面积: 79.13 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: 0
• Log P: 2.52
• LOG S: -3.63
• 极化表面积: 79.13 Å^2
• 可自由旋转的化学键: 5