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

• ChemBase编号: 522431
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c1(=O)n(c2c(n1CC1ON=C(C1)CC)cc(C(=O)O)cn2)C(CC)CC
• Canonical SMILES: CCC1=NOC(C1)Cn1c2cc(cnc2n(c1=O)C(CC)CC)C(=O)O
• InChI: InChI=1S/C18H24N4O4/c1-4-12-8-14(26-20-12)10-21-15-7-11(17(23)24)9-19-16(15)22(18(21)25)13(5-2)6-3/h7,9,13-14H,4-6,8,10H2,1-3H3,(H,23,24)
• InChIKey: CJQGGBFLCPVCPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-oxo-3-(pentan-3-yl)-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC传统名: 1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-oxo-3-(pentan-3-yl)imidazo[4,5-b]pyridine-6-carboxylic acid
• 别名: 1-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-3-(1-ethylpropyl)-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.892426
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3247186
• LogD (pH = 7.4): -0.18887115
• Log P: 2.5457213
• 摩尔折射率: 94.822 cm^3
• 极化性: 36.21639 Å^3
• 极化表面积: 95.33 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: 3.03
• LOG S: -4.42
• 极化表面积: 98.71 Å^2
• 可自由旋转的化学键: 7