5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyridin-2-amine

• ChemBase编号: 537638
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: n1c(noc1c1cnc(NCCC2N(CCC2)C)cc1)c1c(F)cccc1
• Canonical SMILES: CN1CCCC1CCNc1ccc(cn1)c1onc(n1)c1ccccc1F
• InChI: InChI=1S/C20H22FN5O/c1-26-12-4-5-15(26)10-11-22-18-9-8-14(13-23-18)20-24-19(25-27-20)16-6-2-3-7-17(16)21/h2-3,6-9,13,15H,4-5,10-12H2,1H3,(H,22,23)
• InChIKey: ODOBMYVFFSMXMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.751846
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29672682
• LogD (pH = 7.4): 1.845213
• Log P: 3.806217
• 摩尔折射率: 125.8493 cm^3
• 极化性: 39.58255 Å^3
• 极化表面积: 67.08 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: 5
• 质子供体: 1
• Log P: 4.17
• LOG S: -4.43
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 6