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

• ChemBase编号: 684415
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1c(onc1CCc1ccccc1)c1cnc(NCCN2CCCC2)cc1
• Canonical SMILES: c1ccc(cc1)CCc1noc(n1)c1ccc(nc1)NCCN1CCCC1
• InChI: InChI=1S/C21H25N5O/c1-2-6-17(7-3-1)8-10-20-24-21(27-25-20)18-9-11-19(23-16-18)22-12-15-26-13-4-5-14-26/h1-3,6-7,9,11,16H,4-5,8,10,12-15H2,(H,22,23)
• InChIKey: KAIBTVVGGFGANM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.413282
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.85200876
• LogD (pH = 7.4): 2.611439
• Log P: 3.9084973
• 摩尔折射率: 119.6335 cm^3
• 极化性: 40.92917 Å^3
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.76
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 8