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

• ChemBase编号: 357771
• 分子式: C20H27N7O2
• 平均质量: 397.47408
• 单一同位素质量: 397.22262314
• SMILES: c1(c(n(nc1C)C)C)CN(c1ncc(C(=O)NCc2nc(on2)C(C)C)cc1)C
• Canonical SMILES: CN(c1ccc(cn1)C(=O)NCc1noc(n1)C(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H27N7O2/c1-12(2)20-23-17(25-29-20)10-22-19(28)15-7-8-18(21-9-15)26(5)11-16-13(3)24-27(6)14(16)4/h7-9,12H,10-11H2,1-6H3,(H,22,28)
• InChIKey: ISPUXGLMWUUWCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.190877
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3279338
• LogD (pH = 7.4): 2.4163349
• Log P: 2.4175868
• 摩尔折射率: 124.257 cm^3
• 极化性: 40.808582 Å^3
• 极化表面积: 101.97 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: 1.66
• LOG S: -5.79
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 6