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

• ChemBase编号: 854087
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: c1(=O)n(c2c(n1Cc1scnc1)cc(C(=O)OC)cn2)C(CC)CC
• Canonical SMILES: CCC(n1c(=O)n(c2c1ncc(c2)C(=O)OC)Cc1cncs1)CC
• InChI: InChI=1S/C17H20N4O3S/c1-4-12(5-2)21-15-14(6-11(7-19-15)16(22)24-3)20(17(21)23)9-13-8-18-10-25-13/h6-8,10,12H,4-5,9H2,1-3H3
• InChIKey: XTVQLPKMCVHPKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-oxo-3-(pentan-3-yl)-1-(1,3-thiazol-5-ylmethyl)-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylate
• IUPAC传统名: methyl 2-oxo-3-(pentan-3-yl)-1-(1,3-thiazol-5-ylmethyl)imidazo[4,5-b]pyridine-6-carboxylate
• 别名: methyl 3-(1-ethylpropyl)-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): 2.949732
• LogD (pH = 7.4): 2.9498024
• Log P: 2.9498034
• 摩尔折射率: 94.229 cm^3
• 极化性: 35.78217 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.19
• 极化表面积: 79.01 Å^2
• 可自由旋转的化学键: 7