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

• ChemBase编号: 321836
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c12C(C(=O)NCc3noc(c3)CC(C)C)NCCc2[nH]cn1
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)C1NCCc2c1nc[nH]2)C
• InChI: InChI=1S/C15H21N5O2/c1-9(2)5-11-6-10(20-22-11)7-17-15(21)14-13-12(3-4-16-14)18-8-19-13/h6,8-9,14,16H,3-5,7H2,1-2H3,(H,17,21)(H,18,19)
• InChIKey: ABSAZCHJOFTUJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.569749
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.97808206
• LogD (pH = 7.4): 0.16107608
• Log P: 0.26099804
• 摩尔折射率: 82.0908 cm^3
• 极化性: 31.175386 Å^3
• 极化表面积: 95.84 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: 5
• 质子供体: 3
• Log P: -0.86
• LOG S: -1.99
• 极化表面积: 95.84 Å^2
• 可自由旋转的化学键: 5