1-[(3,4-dimethoxypyridin-2-yl)methyl]-3-(2-methylpropyl)-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid

• ChemBase编号: 464994
• 分子式: C19H22N4O5
• 平均质量: 386.40178
• 单一同位素质量: 386.15901982
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)Cc1c(c(ccn1)OC)OC)CC(C)C
• Canonical SMILES: COc1c(OC)ccnc1Cn1c(=O)n(c2c1cc(cn2)C(=O)O)CC(C)C
• InChI: InChI=1S/C19H22N4O5/c1-11(2)9-23-17-14(7-12(8-21-17)18(24)25)22(19(23)26)10-13-16(28-4)15(27-3)5-6-20-13/h5-8,11H,9-10H2,1-4H3,(H,24,25)
• InChIKey: ZYVNQHWGUODSDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethoxypyridin-2-yl)methyl]-3-(2-methylpropyl)-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC传统名: 1-[(3,4-dimethoxypyridin-2-yl)methyl]-3-(2-methylpropyl)-2-oxoimidazo[4,5-b]pyridine-6-carboxylic acid
• 别名: 1-[(3,4-dimethoxypyridin-2-yl)methyl]-3-isobutyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7082276
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.051471
• LogD (pH = 7.4): -1.3839864
• Log P: 0.27365497
• 摩尔折射率: 100.2435 cm^3
• 极化性: 38.223057 Å^3
• 极化表面积: 105.09 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: 1
• Log P: 2.7
• LOG S: -4.32
• 极化表面积: 108.47 Å^2
• 可自由旋转的化学键: 7