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

• ChemBase编号: 569437
• 分子式: C17H22N8O2
• 平均质量: 370.40898
• 单一同位素质量: 370.18657198
• SMILES: n1c(onc1CNC(=O)c1cnc(N(Cc2n(cnn2)C)C)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)N(Cc1nncn1C)C)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C17H22N8O2/c1-11(2)17-21-13(23-27-17)8-19-16(26)12-5-6-14(18-7-12)24(3)9-15-22-20-10-25(15)4/h5-7,10-11H,8-9H2,1-4H3,(H,19,26)
• InChIKey: MJBITNUJFOWNOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.185392
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.76948625
• LogD (pH = 7.4): 0.85096115
• Log P: 0.8521104
• 摩尔折射率: 103.0071 cm^3
• 极化性: 36.46577 Å^3
• 极化表面积: 114.86 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: 1
• Log P: 0.44
• LOG S: -2.28
• 极化表面积: 114.86 Å^2
• 可自由旋转的化学键: 7