4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-ethylpyrimidin-2-amine

• ChemBase编号: 622085
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: c1(c(n(nc1C)c1ccccc1)C)c1nc(ncc1)NCC
• Canonical SMILES: CCNc1nccc(n1)c1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C17H19N5/c1-4-18-17-19-11-10-15(20-17)16-12(2)21-22(13(16)3)14-8-6-5-7-9-14/h5-11H,4H2,1-3H3,(H,18,19,20)
• InChIKey: QFHWREMLYQVROQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-ethylpyrimidin-2-amine
• IUPAC传统名: 4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethylpyrimidin-2-amine
• 别名: 4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-ethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.875179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0051484
• LogD (pH = 7.4): 3.007898
• Log P: 3.0079331
• 摩尔折射率: 90.4778 cm^3
• 极化性: 34.97221 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.18
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4