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

• ChemBase编号: 762470
• 分子式: C20H21N7O2
• 平均质量: 391.42644
• 单一同位素质量: 391.17567295
• SMILES: n1c(onc1CNC(=O)c1cnc(NCc2nc3c([nH]2)cccc3)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)NCc1nc2c([nH]1)cccc2)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C20H21N7O2/c1-12(2)20-26-18(27-29-20)11-23-19(28)13-7-8-16(21-9-13)22-10-17-24-14-5-3-4-6-15(14)25-17/h3-9,12H,10-11H2,1-2H3,(H,21,22)(H,23,28)(H,24,25)
• InChIKey: GCPILGHQBNPTAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.5611348
• Log P: 2.5646858
• 摩尔折射率: 109.6151 cm^3
• 极化性: 41.149563 Å^3
• 极化表面积: 121.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.475609
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.3241298

Provided by Chembridge

• Log P: 2.34
• LOG S: -4.05
• 极化表面积: 121.62 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 3