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

• ChemBase编号: 684213
• 分子式: C17H22N8O2
• 平均质量: 370.40898
• 单一同位素质量: 370.18657198
• SMILES: n1c(onc1CNC(=O)c1cnc(NC(Cn2ncnc2)C)cc1)C(C)C
• Canonical SMILES: CC(Cn1cncn1)Nc1ccc(cn1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C17H22N8O2/c1-11(2)17-23-15(24-27-17)7-20-16(26)13-4-5-14(19-6-13)22-12(3)8-25-10-18-9-21-25/h4-6,9-12H,7-8H2,1-3H3,(H,19,22)(H,20,26)
• InChIKey: TYONSJCJDIKJSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.211446
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.016983
• LogD (pH = 7.4): 1.1362743
• Log P: 1.13804
• 摩尔折射率: 113.3503 cm^3
• 极化性: 36.45982 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: 0.62
• LOG S: -2.43
• 极化表面积: 123.65 Å^2
• 可自由旋转的化学键: 8