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

• ChemBase编号: 829146
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)OC)Cc1c(ncs1)C)CCC(C)C
• Canonical SMILES: COC(=O)c1cnc2c(c1)n(Cc1scnc1C)c(=O)n2CCC(C)C
• InChI: InChI=1S/C18H22N4O3S/c1-11(2)5-6-21-16-14(7-13(8-19-16)17(23)25-4)22(18(21)24)9-15-12(3)20-10-26-15/h7-8,10-11H,5-6,9H2,1-4H3
• InChIKey: BTRKLYYRJDBNMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(3-methylbutyl)-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylate
• IUPAC传统名: methyl 1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(3-methylbutyl)-2-oxoimidazo[4,5-b]pyridine-6-carboxylate
• 别名: methyl 3-(3-methylbutyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxo-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): 2.8734274
• LogD (pH = 7.4): 2.8736608
• Log P: 2.873664
• 摩尔折射率: 99.0273 cm^3
• 极化性: 37.531948 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: 2.05
• LOG S: -3.68
• 极化表面积: 79.01 Å^2
• 可自由旋转的化学键: 7