4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[(4-fluorophenyl)methyl]pyrimidin-2-amine

• ChemBase编号: 612058
• 分子式: C16H16FN5
• 平均质量: 297.3301432
• 单一同位素质量: 297.13897376
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CNc1nccc(n1)c1cn(nc1C)C
• InChI: InChI=1S/C16H16FN5/c1-11-14(10-22(2)21-11)15-7-8-18-16(20-15)19-9-12-3-5-13(17)6-4-12/h3-8,10H,9H2,1-2H3,(H,18,19,20)
• InChIKey: HEGYLEAHLLBHHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[(4-fluorophenyl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-N-[(4-fluorophenyl)methyl]pyrimidin-2-amine
• 别名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(4-fluorobenzyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.520977
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.658505
• LogD (pH = 7.4): 2.6607518
• Log P: 2.6607807
• 摩尔折射率: 95.9502 cm^3
• 极化性: 32.04615 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: 2.48
• LOG S: -3.48
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4