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

• ChemBase编号: 846009
• 分子式: C18H24N8O2
• 平均质量: 384.43556
• 单一同位素质量: 384.20222205
• SMILES: n1c(onc1CNC(=O)c1cnc(NC(c2ncnn2C)CC)cc1)C(C)C
• Canonical SMILES: CCC(c1ncnn1C)Nc1ccc(cn1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C18H24N8O2/c1-5-13(16-21-10-22-26(16)4)23-14-7-6-12(8-19-14)17(27)20-9-15-24-18(11(2)3)28-25-15/h6-8,10-11,13H,5,9H2,1-4H3,(H,19,23)(H,20,27)
• InChIKey: KJCJMQDJUZDSNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.196996
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.7654966
• LogD (pH = 7.4): 1.8710766
• Log P: 1.8726126
• 摩尔折射率: 117.8 cm^3
• 极化性: 38.28591 Å^3
• 极化表面积: 123.65 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: 7
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.94
• 极化表面积: 123.65 Å^2
• 可自由旋转的化学键: 8