N,N-dimethyl-4-[3-(1H-pyrazol-3-yl)phenyl]-6-(trifluoromethyl)pyrimidin-2-amine

• ChemBase编号: 389598
• 分子式: C16H14F3N5
• 平均质量: 333.3110696
• 单一同位素质量: 333.12013013
• SMILES: c1(nc(C(F)(F)F)cc(n1)c1cc(c2n[nH]cc2)ccc1)N(C)C
• Canonical SMILES: CN(c1nc(cc(n1)c1cccc(c1)c1n[nH]cc1)C(F)(F)F)C
• InChI: InChI=1S/C16H14F3N5/c1-24(2)15-21-13(9-14(22-15)16(17,18)19)11-5-3-4-10(8-11)12-6-7-20-23-12/h3-9H,1-2H3,(H,20,23)
• InChIKey: MVUOEKTZFSQEDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[3-(1H-pyrazol-3-yl)phenyl]-6-(trifluoromethyl)pyrimidin-2-amine
• IUPAC传统名: N,N-dimethyl-4-[3-(1H-pyrazol-3-yl)phenyl]-6-(trifluoromethyl)pyrimidin-2-amine
• 别名: N,N-dimethyl-4-[3-(1H-pyrazol-3-yl)phenyl]-6-(trifluoromethyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.804228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4702635
• LogD (pH = 7.4): 4.4705954
• Log P: 4.4705997
• 摩尔折射率: 85.9144 cm^3
• 极化性: 32.996284 Å^3
• 极化表面积: 57.7 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: 3.83
• LOG S: -4.9
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3