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

• ChemBase编号: 507596
• 分子式: C19H21N3O6
• 平均质量: 387.38654
• 单一同位素质量: 387.14303541
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)OC)Cc1cc(=O)c(co1)OC)CC(C)C
• Canonical SMILES: COC(=O)c1cnc2c(c1)n(Cc1occ(c(=O)c1)OC)c(=O)n2CC(C)C
• InChI: InChI=1S/C19H21N3O6/c1-11(2)8-22-17-14(5-12(7-20-17)18(24)27-4)21(19(22)25)9-13-6-15(23)16(26-3)10-28-13/h5-7,10-11H,8-9H2,1-4H3
• InChIKey: JSRLAMCXILVSQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-3-(2-methylpropyl)-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylate
• IUPAC传统名: methyl 1-[(5-methoxy-4-oxopyran-2-yl)methyl]-3-(2-methylpropyl)-2-oxoimidazo[4,5-b]pyridine-6-carboxylate
• 别名: methyl 3-isobutyl-1-[(5-methoxy-4-oxo-4H-pyran-2-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9908949
• LogD (pH = 7.4): 1.9908957
• Log P: 1.9908957
• 摩尔折射率: 101.9083 cm^3
• 极化性: 37.901833 Å^3
• 极化表面积: 98.27 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: 7
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.95
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 7