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

• ChemBase编号: 328911
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: n1c(onc1CNC(=O)c1cnc(NCCO)cc1)C(C)C
• Canonical SMILES: OCCNc1ccc(cn1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C14H19N5O3/c1-9(2)14-18-12(19-22-14)8-17-13(21)10-3-4-11(16-7-10)15-5-6-20/h3-4,7,9,20H,5-6,8H2,1-2H3,(H,15,16)(H,17,21)
• InChIKey: KJZIDJCWBRPHGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.197389
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.5271011
• LogD (pH = 7.4): 0.652164
• Log P: 0.65402985
• 摩尔折射率: 83.0573 cm^3
• 极化性: 29.797737 Å^3
• 极化表面积: 113.17 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: 6
• 质子供体: 3
• Log P: 0.57
• LOG S: -1.91
• 极化表面积: 113.17 Å^2
• 可自由旋转的化学键: 7