N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-4-amine

• ChemBase编号: 461612
• 分子式: C13H11N5O
• 平均质量: 253.25934
• 单一同位素质量: 253.09636
• SMILES: n1c(noc1CNc1ncncc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc(n1)CNc1ccncn1
• InChI: InChI=1S/C13H11N5O/c1-2-4-10(5-3-1)13-17-12(19-18-13)8-15-11-6-7-14-9-16-11/h1-7,9H,8H2,(H,14,15,16)
• InChIKey: WYPMKCKKWODHJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-4-amine
• IUPAC传统名: N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-4-amine
• 别名: N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.216045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0027087
• LogD (pH = 7.4): 2.2070453
• Log P: 2.2104633
• 摩尔折射率: 83.1964 cm^3
• 极化性: 26.498411 Å^3
• 极化表面积: 76.73 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: 1
• Log P: 2.31
• LOG S: -1.45
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 4