N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 436929
• 分子式: C16H13F4N5
• 平均质量: 351.3015328
• 单一同位素质量: 351.11070832
• SMILES: c1(cn(nc1)C)c1nc(ncc1)NCc1cc(C(F)(F)F)ccc1F
• Canonical SMILES: Cn1ncc(c1)c1ccnc(n1)NCc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C16H13F4N5/c1-25-9-11(8-23-25)14-4-5-21-15(24-14)22-7-10-6-12(16(18,19)20)2-3-13(10)17/h2-6,8-9H,7H2,1H3,(H,21,22,24)
• InChIKey: VELDEZBDVKDUJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[2-fluoro-5-(trifluoromethyl)benzyl]-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.414675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4050386
• LogD (pH = 7.4): 3.4072309
• Log P: 3.407259
• 摩尔折射率: 97.3324 cm^3
• 极化性: 31.41018 Å^3
• 极化表面积: 55.63 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: 1
• Log P: 3.39
• LOG S: -4.66
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4