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

• ChemBase编号: 857538
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: n1c(onc1CNC(=O)c1cnc(NCC=C)cc1)C(C)C
• Canonical SMILES: C=CCNc1ccc(cn1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C15H19N5O2/c1-4-7-16-12-6-5-11(8-17-12)14(21)18-9-13-19-15(10(2)3)22-20-13/h4-6,8,10H,1,7,9H2,2-3H3,(H,16,17)(H,18,21)
• InChIKey: NQVSNMMLGRXPGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(prop-2-en-1-yl)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-(prop-2-en-1-ylamino)pyridine-3-carboxamide
• 别名: 6-(allylamino)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.21269
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9544709
• LogD (pH = 7.4): 2.0750341
• Log P: 2.0768225
• 摩尔折射率: 85.9277 cm^3
• 极化性: 30.714512 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: 1.92
• LOG S: -4.21
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 6