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

• ChemBase编号: 788407
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1c(onc1CCc1ccccc1)c1cnc(NC2CCNC2)cc1
• Canonical SMILES: C1NCC(C1)Nc1ccc(cn1)c1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-2-4-14(5-3-1)6-8-18-23-19(25-24-18)15-7-9-17(21-12-15)22-16-10-11-20-13-16/h1-5,7,9,12,16,20H,6,8,10-11,13H2,(H,21,22)
• InChIKey: CABJKGSIVIURNX-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-(pyrrolidin-3-yl)pyridin-2-amine
• IUPAC传统名: 5-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]-N-(pyrrolidin-3-yl)pyridin-2-amine
• 别名: 5-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]-N-pyrrolidin-3-ylpyridin-2-amine

理论计算性质

JChem

• Acid pKa: 18.455784
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.27133602
• LogD (pH = 7.4): 0.28045884
• Log P: 3.0857084
• 摩尔折射率: 109.3644 cm^3
• 极化性: 37.242825 Å^3
• 极化表面积: 75.87 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: 2
• Log P: 3.39
• LOG S: -3.53
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6