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

• ChemBase编号: 350786
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: n1c(onc1CNC(=O)c1cnc(NCC(C)C)cc1)C(C)C
• Canonical SMILES: CC(CNc1ccc(cn1)C(=O)NCc1noc(n1)C(C)C)C
• InChI: InChI=1S/C16H23N5O2/c1-10(2)7-17-13-6-5-12(8-18-13)15(22)19-9-14-20-16(11(3)4)23-21-14/h5-6,8,10-11H,7,9H2,1-4H3,(H,17,18)(H,19,22)
• InChIKey: GMRWUJKUBTWTHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.219335
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4378252
• LogD (pH = 7.4): 2.567915
• Log P: 2.5698686
• 摩尔折射率: 90.5092 cm^3
• 极化性: 32.794506 Å^3
• 极化表面积: 92.94 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: 2
• Log P: 2.61
• LOG S: -4.7
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 5