2-(methylamino)-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}pyridine-3-carboxamide

• ChemBase编号: 653304
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: n1c(onc1CC(C)C)C(NC(=O)c1c(nccc1)NC)C
• Canonical SMILES: CNc1ncccc1C(=O)NC(c1onc(n1)CC(C)C)C
• InChI: InChI=1S/C15H21N5O2/c1-9(2)8-12-19-15(22-20-12)10(3)18-14(21)11-6-5-7-17-13(11)16-4/h5-7,9-10H,8H2,1-4H3,(H,16,17)(H,18,21)
• InChIKey: WJEDWRVGCCKOEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.911608
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.488643
• LogD (pH = 7.4): 2.7082639
• Log P: 2.7119792
• 摩尔折射率: 85.834 cm^3
• 极化性: 30.963177 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: 2.91
• LOG S: -3.9
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 6