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

• ChemBase编号: 680853
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: c1(=O)n(c2c(n1Cc1scnc1)cc(C(=O)OC)cn2)C1CCCCC1
• Canonical SMILES: COC(=O)c1cnc2c(c1)n(Cc1cncs1)c(=O)n2C1CCCCC1
• InChI: InChI=1S/C18H20N4O3S/c1-25-17(23)12-7-15-16(20-8-12)22(13-5-3-2-4-6-13)18(24)21(15)10-14-9-19-11-26-14/h7-9,11,13H,2-6,10H2,1H3
• InChIKey: VTHPRMILHDSAQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-cyclohexyl-2-oxo-1-(1,3-thiazol-5-ylmethyl)-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylate
• IUPAC传统名: methyl 3-cyclohexyl-2-oxo-1-(1,3-thiazol-5-ylmethyl)imidazo[4,5-b]pyridine-6-carboxylate
• 别名: methyl 3-cyclohexyl-2-oxo-1-(1,3-thiazol-5-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): 2.9305747
• LogD (pH = 7.4): 2.9306452
• Log P: 2.9306462
• 摩尔折射率: 97.0278 cm^3
• 极化性: 36.898422 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: 1.71
• LOG S: -3.38
• 极化表面积: 79.01 Å^2
• 可自由旋转的化学键: 5