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

• ChemBase编号: 321831
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)OC)Cc1nccs1)CC(C)C
• Canonical SMILES: COC(=O)c1cnc2c(c1)n(Cc1nccs1)c(=O)n2CC(C)C
• InChI: InChI=1S/C16H18N4O3S/c1-10(2)8-20-14-12(6-11(7-18-14)15(21)23-3)19(16(20)22)9-13-17-4-5-24-13/h4-7,10H,8-9H2,1-3H3
• InChIKey: DEMHKVGQAOLFFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methylpropyl)-2-oxo-1-(1,3-thiazol-2-ylmethyl)-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylate
• IUPAC传统名: methyl 3-(2-methylpropyl)-2-oxo-1-(1,3-thiazol-2-ylmethyl)imidazo[4,5-b]pyridine-6-carboxylate
• 别名: methyl 3-isobutyl-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): 2.3145146
• LogD (pH = 7.4): 2.316382
• Log P: 2.3164058
• 摩尔折射率: 89.3007 cm^3
• 极化性: 33.954052 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.5
• 极化表面积: 79.01 Å^2
• 可自由旋转的化学键: 6