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

• ChemBase编号: 528361
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: n1c(onc1CNC(=O)c1cnc(N2C(c3ncccc3)CCC2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)N1CCCC1c1ccccn1)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C21H24N6O2/c1-14(2)21-25-18(26-29-21)13-24-20(28)15-8-9-19(23-12-15)27-11-5-7-17(27)16-6-3-4-10-22-16/h3-4,6,8-10,12,14,17H,5,7,11,13H2,1-2H3,(H,24,28)
• InChIKey: SCVVIWCCARBNPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-6-[2-(pyridin-2-yl)pyrrolidin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-[2-(pyridin-2-yl)pyrrolidin-1-yl]pyridine-3-carboxamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-[2-(2-pyridinyl)-1-pyrrolidinyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.176355
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.104933
• LogD (pH = 7.4): 3.1915386
• Log P: 3.192736
• 摩尔折射率: 110.2196 cm^3
• 极化性: 40.748108 Å^3
• 极化表面积: 97.04 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: 6
• 质子供体: 1
• Log P: 2.23
• LOG S: -5.2
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 5