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

• ChemBase编号: 522063
• 分子式: C15H15N5O
• 平均质量: 281.3125
• 单一同位素质量: 281.12766013
• SMILES: n1c(onc1C(C)C)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: CC(c1noc(n1)c1cnc(nc1)Nc1ccccc1)C
• InChI: InChI=1S/C15H15N5O/c1-10(2)13-19-14(21-20-13)11-8-16-15(17-9-11)18-12-6-4-3-5-7-12/h3-10H,1-2H3,(H,16,17,18)
• InChIKey: JHNGXBKHGUFUBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.456991
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4954615
• LogD (pH = 7.4): 3.495463
• Log P: 3.4954665
• 摩尔折射率: 90.698 cm^3
• 极化性: 30.110792 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: 2.54
• LOG S: -3.42
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 4