methyl 3-cyclohexyl-2-oxo-1-(1,3-thiazol-2-ylmethyl)-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylate

• ChemBase编号: 586921
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: c1(=O)n(c2c(n1Cc1nccs1)cc(C(=O)OC)cn2)C1CCCCC1
• Canonical SMILES: COC(=O)c1cnc2c(c1)n(Cc1nccs1)c(=O)n2C1CCCCC1
• InChI: InChI=1S/C18H20N4O3S/c1-25-17(23)12-9-14-16(20-10-12)22(13-5-3-2-4-6-13)18(24)21(14)11-15-19-7-8-26-15/h7-10,13H,2-6,11H2,1H3
• InChIKey: FADJFISBKIJYKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-cyclohexyl-2-oxo-1-(1,3-thiazol-2-ylmethyl)-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylate
• IUPAC传统名: methyl 3-cyclohexyl-2-oxo-1-(1,3-thiazol-2-ylmethyl)imidazo[4,5-b]pyridine-6-carboxylate
• 别名: methyl 3-cyclohexyl-2-oxo-1-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.869482
• LogD (pH = 7.4): 2.8713493
• Log P: 2.8713732
• 摩尔折射率: 96.5707 cm^3
• 极化性: 36.899174 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.25
• 极化表面积: 79.01 Å^2
• 可自由旋转的化学键: 5