5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(pyrrolidin-3-yl)pyridin-2-amine

• ChemBase编号: 401058
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: n1c(noc1c1cnc(NC2CCNC2)cc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1noc(n1)c1ccc(nc1)NC1CNCC1
• InChI: InChI=1S/C18H19N5O/c1-12-4-2-3-5-15(12)17-22-18(24-23-17)13-6-7-16(20-10-13)21-14-8-9-19-11-14/h2-7,10,14,19H,8-9,11H2,1H3,(H,20,21)
• InChIKey: HFGYHHVMEAVYQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(pyrrolidin-3-yl)pyridin-2-amine
• IUPAC传统名: 5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(pyrrolidin-3-yl)pyridin-2-amine
• 别名: 5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-pyrrolidin-3-ylpyridin-2-amine

理论计算性质

JChem

• Acid pKa: 18.44336
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.15452214
• LogD (pH = 7.4): 0.39745393
• Log P: 3.2024984
• 摩尔折射率: 115.8694 cm^3
• 极化性: 36.170013 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.85
• LOG S: -3.82
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 4