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

• ChemBase编号: 442010
• 分子式: C17H22N8O2
• 平均质量: 370.40898
• 单一同位素质量: 370.18657198
• SMILES: c1(nc([nH]n1)C)C(Nc1ncc(C(=O)NCc2nc(on2)C(C)C)cc1)C
• Canonical SMILES: O=C(c1ccc(nc1)NC(c1n[nH]c(n1)C)C)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C17H22N8O2/c1-9(2)17-22-14(25-27-17)8-19-16(26)12-5-6-13(18-7-12)20-10(3)15-21-11(4)23-24-15/h5-7,9-10H,8H2,1-4H3,(H,18,20)(H,19,26)(H,21,23,24)
• InChIKey: SZMQEMNJJJSDFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.0273695
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.8365614
• LogD (pH = 7.4): 1.9326383
• Log P: 1.9440135
• 摩尔折射率: 102.6844 cm^3
• 极化性: 36.45883 Å^3
• 极化表面积: 134.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 0.7
• LOG S: -2.5
• 极化表面积: 134.51 Å^2
• 可自由旋转的化学键: 7