2-ethyl-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-4-methyl-1,3-oxazole

• ChemBase编号: 613449
• 分子式: C13H16N4O2
• 平均质量: 260.29174
• 单一同位素质量: 260.12732577
• SMILES: c1(C(=O)N2Cc3c([nH]cn3)CC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCc2c(C1)nc[nH]2)C
• InChI: InChI=1S/C13H16N4O2/c1-3-11-16-8(2)12(19-11)13(18)17-5-4-9-10(6-17)15-7-14-9/h7H,3-6H2,1-2H3,(H,14,15)
• InChIKey: IKPGMMIIHIPIAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-4-methyl-1,3-oxazole
• IUPAC传统名: 2-ethyl-5-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-4-methyl-1,3-oxazole
• 别名: 5-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444668
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.024401
• LogD (pH = 7.4): -0.509897
• Log P: -0.49323535
• 摩尔折射率: 69.5185 cm^3
• 极化性: 25.78617 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.48
• LOG S: -1.14
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2