5-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-N-propylpyrimidin-2-amine

• ChemBase编号: 661225
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1c(onc1c1ccccc1)C1N(Cc2cnc(nc2)NCCC)CCC1
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-2-10-21-20-22-12-15(13-23-20)14-26-11-6-9-17(26)19-24-18(25-27-19)16-7-4-3-5-8-16/h3-5,7-8,12-13,17H,2,6,9-11,14H2,1H3,(H,21,22,23)
• InChIKey: WLUYMXBXUKTKAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-N-propylpyrimidin-2-amine
• IUPAC传统名: 5-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-N-propylpyrimidin-2-amine
• 别名: 5-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]methyl}-N-propyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.871939
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3764577
• LogD (pH = 7.4): 3.501428
• Log P: 3.576006
• 摩尔折射率: 117.9305 cm^3
• 极化性: 40.18324 Å^3
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.39
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 7