N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 730695
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N(Cc1nc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)C1NCCc2c1nc[nH]2)C)C
• InChI: InChI=1S/C15H22N6O2/c1-9(2)6-11-19-12(23-20-11)7-21(3)15(22)14-13-10(4-5-16-14)17-8-18-13/h8-9,14,16H,4-7H2,1-3H3,(H,17,18)
• InChIKey: ONOKHSHUMJJDTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.888796
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9501931
• LogD (pH = 7.4): 0.27768365
• Log P: 0.38477477
• 摩尔折射率: 85.5884 cm^3
• 极化性: 32.16701 Å^3
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.83
• LOG S: -2.12
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 5