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

• ChemBase编号: 520583
• 分子式: C16H16N6O2
• 平均质量: 324.33724
• 单一同位素质量: 324.13347378
• SMILES: n1c(noc1CN(C(=O)c1cc(ncc1)NC)C)c1ncccc1
• Canonical SMILES: CNc1nccc(c1)C(=O)N(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C16H16N6O2/c1-17-13-9-11(6-8-19-13)16(23)22(2)10-14-20-15(21-24-14)12-5-3-4-7-18-12/h3-9H,10H2,1-2H3,(H,17,19)
• InChIKey: NFONCJYFCQECJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(methylamino)-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyridine-4-carboxamide
• IUPAC传统名: N-methyl-2-(methylamino)-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyridine-4-carboxamide
• 别名: N-methyl-2-(methylamino)-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}isonicotinamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.303985
• LogD (pH = 7.4): 1.3913736
• Log P: 1.3926158
• 摩尔折射率: 100.7181 cm^3
• 极化性: 33.052425 Å^3
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.06
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 5