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

• ChemBase编号: 501926
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: n1c(onc1CNC(=O)c1cnc(N(CC(C)C)C)cc1)C(C)C
• Canonical SMILES: CC(CN(c1ccc(cn1)C(=O)NCc1noc(n1)C(C)C)C)C
• InChI: InChI=1S/C17H25N5O2/c1-11(2)10-22(5)15-7-6-13(8-18-15)16(23)19-9-14-20-17(12(3)4)24-21-14/h6-8,11-12H,9-10H2,1-5H3,(H,19,23)
• InChIKey: DIZDNTMDTTXHRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.198999
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.119325
• LogD (pH = 7.4): 3.2142968
• Log P: 3.21566
• 摩尔折射率: 94.744 cm^3
• 极化性: 34.628002 Å^3
• 极化表面积: 84.15 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: 5
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.87
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5