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

• ChemBase编号: 566141
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)CC1CN(CCC1)C)CCC(C)C
• Canonical SMILES: CC(CCn1c(=O)n(c2c1ncc(c2)C(=O)O)CC1CCCN(C1)C)C
• InChI: InChI=1S/C19H28N4O3/c1-13(2)6-8-22-17-16(9-15(10-20-17)18(24)25)23(19(22)26)12-14-5-4-7-21(3)11-14/h9-10,13-14H,4-8,11-12H2,1-3H3,(H,24,25)
• InChIKey: CKYWJFXNRDVHJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6216176
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.31252626
• LogD (pH = 7.4): -0.4037521
• Log P: -0.31235772
• 摩尔折射率: 100.2319 cm^3
• 极化性: 38.11142 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: 0.73
• LOG S: -2.45
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 6