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

• ChemBase编号: 347637
• 分子式: C16H17N5
• 平均质量: 279.33968
• 单一同位素质量: 279.14839557
• SMILES: n1c(cc([nH]1)CNc1ncc(cn1)CC)c1ccccc1
• Canonical SMILES: CCc1cnc(nc1)NCc1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C16H17N5/c1-2-12-9-17-16(18-10-12)19-11-14-8-15(21-20-14)13-6-4-3-5-7-13/h3-10H,2,11H2,1H3,(H,20,21)(H,17,18,19)
• InChIKey: HITXHKSUNHBJGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.987738
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1390846
• LogD (pH = 7.4): 3.140999
• Log P: 3.1410236
• 摩尔折射率: 85.446 cm^3
• 极化性: 32.497997 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.99
• LOG S: -3.79
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 5