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

• ChemBase编号: 663466
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: n1c(onc1CNC(=O)c1cnc(NC2CC2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)NC1CC1)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C15H19N5O2/c1-9(2)15-19-13(20-22-15)8-17-14(21)10-3-6-12(16-7-10)18-11-4-5-11/h3,6-7,9,11H,4-5,8H2,1-2H3,(H,16,18)(H,17,21)
• InChIKey: MZTXWMKTRXZVNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.214028
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6576449
• LogD (pH = 7.4): 1.7799407
• Log P: 1.7817588
• 摩尔折射率: 83.9762 cm^3
• 极化性: 30.246645 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.5
• LOG S: -4.26
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 5