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

• ChemBase编号: 749004
• 分子式: C15H14N6O2
• 平均质量: 310.31066
• 单一同位素质量: 310.11782372
• SMILES: n1c(onc1c1cnccc1)C(NC(=O)c1cnc(cc1)N)C
• Canonical SMILES: Nc1ccc(cn1)C(=O)NC(c1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C15H14N6O2/c1-9(19-14(22)11-4-5-12(16)18-8-11)15-20-13(21-23-15)10-3-2-6-17-7-10/h2-9H,1H3,(H2,16,18)(H,19,22)
• InChIKey: SMLGAVTUXNGEPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.292537
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7610376
• LogD (pH = 7.4): 0.9539808
• Log P: 0.957086
• 摩尔折射率: 95.1939 cm^3
• 极化性: 31.210848 Å^3
• 极化表面积: 119.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.76
• LOG S: -2.97
• 极化表面积: 119.82 Å^2
• 可自由旋转的化学键: 4