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

• ChemBase编号: 788616
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c1(cn(nc1)c1ccccc1)c1nc(ncc1)NCCc1nc(no1)CC
• Canonical SMILES: CCc1noc(n1)CCNc1nccc(n1)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C19H19N7O/c1-2-17-24-18(27-25-17)9-11-21-19-20-10-8-16(23-19)14-12-22-26(13-14)15-6-4-3-5-7-15/h3-8,10,12-13H,2,9,11H2,1H3,(H,20,21,23)
• InChIKey: LZWHZCHWXKZFCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.367618
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.283742
• LogD (pH = 7.4): 3.2859988
• Log P: 3.2860277
• 摩尔折射率: 104.4944 cm^3
• 极化性: 39.621006 Å^3
• 极化表面积: 94.55 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: 2.87
• LOG S: -4.29
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 7