2-oxo-3-(pentan-3-yl)-1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid

• ChemBase编号: 636949
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(=O)n(c2c(n1Cc1cc(no1)C(C)C)cc(C(=O)O)cn2)C(CC)CC
• Canonical SMILES: CCC(n1c(=O)n(c2c1ncc(c2)C(=O)O)Cc1onc(c1)C(C)C)CC
• InChI: InChI=1S/C19H24N4O4/c1-5-13(6-2)23-17-16(7-12(9-20-17)18(24)25)22(19(23)26)10-14-8-15(11(3)4)21-27-14/h7-9,11,13H,5-6,10H2,1-4H3,(H,24,25)
• InChIKey: TVHVJSGJRMMPJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-3-(pentan-3-yl)-1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC传统名: 1-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-2-oxo-3-(pentan-3-yl)imidazo[4,5-b]pyridine-6-carboxylic acid
• 别名: 3-(1-ethylpropyl)-1-[(3-isopropylisoxazol-5-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: 3.7182415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6907198
• LogD (pH = 7.4): 0.17399429
• Log P: 3.4721158
• 摩尔折射率: 99.5798 cm^3
• 极化性: 37.338043 Å^3
• 极化表面积: 99.77 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: 6
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.77
• 极化表面积: 103.15 Å^2
• 可自由旋转的化学键: 7