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

• ChemBase编号: 382049
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(onc1CNC(=O)c1cnc(NCc2c(C)cccc2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)NCc1ccccc1C)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C20H23N5O2/c1-13(2)20-24-18(25-27-20)12-23-19(26)16-8-9-17(22-11-16)21-10-15-7-5-4-6-14(15)3/h4-9,11,13H,10,12H2,1-3H3,(H,21,22)(H,23,26)
• InChIKey: HTRBIKJNVXAECA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(2-methylphenyl)methyl]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-{[(2-methylphenyl)methyl]amino}pyridine-3-carboxamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-[(2-methylbenzyl)amino]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.211511
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4507582
• LogD (pH = 7.4): 3.5698595
• Log P: 3.5716226
• 摩尔折射率: 106.4188 cm^3
• 极化性: 38.6003 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: 3.05
• LOG S: -5.67
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 6