6-{[2-(1H-imidazol-4-yl)ethyl]amino}-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 664808
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: n1c(onc1CNC(=O)c1cnc(NCCc2nc[nH]c2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)NCCc1c[nH]cn1)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C17H21N7O2/c1-11(2)17-23-15(24-26-17)9-21-16(25)12-3-4-14(20-7-12)19-6-5-13-8-18-10-22-13/h3-4,7-8,10-11H,5-6,9H2,1-2H3,(H,18,22)(H,19,20)(H,21,25)
• InChIKey: JHTCCLXWYJXYQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[2-(1H-imidazol-4-yl)ethyl]amino}-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 6-{[2-(1H-imidazol-4-yl)ethyl]amino}-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]pyridine-3-carboxamide
• 别名: 6-{[2-(1H-imidazol-4-yl)ethyl]amino}-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.017846
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.15398632
• LogD (pH = 7.4): 1.1592783
• Log P: 1.2359172
• 摩尔折射率: 98.5096 cm^3
• 极化性: 35.48041 Å^3
• 极化表面积: 121.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.06
• LOG S: -2.7
• 极化表面积: 121.62 Å^2
• 可自由旋转的化学键: 8