1-[2-(dimethylamino)ethyl]-3-[(4-fluorophenyl)methyl]-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid

• ChemBase编号: 359058
• 分子式: C18H19FN4O3
• 平均质量: 358.3668632
• 单一同位素质量: 358.14411871
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)CCN(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CN(CCn1c(=O)n(c2c1cc(cn2)C(=O)O)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C18H19FN4O3/c1-21(2)7-8-22-15-9-13(17(24)25)10-20-16(15)23(18(22)26)11-12-3-5-14(19)6-4-12/h3-6,9-10H,7-8,11H2,1-2H3,(H,24,25)
• InChIKey: MJCXQOVJOONNPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-3-[(4-fluorophenyl)methyl]-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-3-[(4-fluorophenyl)methyl]-2-oxoimidazo[4,5-b]pyridine-6-carboxylic acid
• 别名: 1-[2-(dimethylamino)ethyl]-3-(4-fluorobenzyl)-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6749318
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5716188
• LogD (pH = 7.4): -0.6335344
• Log P: -0.5700157
• 摩尔折射率: 94.4875 cm^3
• 极化性: 35.252033 Å^3
• 极化表面积: 76.98 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: 1
• Log P: 0.57
• LOG S: -2.3
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 6