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

• ChemBase编号: 638142
• 分子式: C15H14FN5
• 平均质量: 283.3035632
• 单一同位素质量: 283.12332369
• SMILES: n1c(c(cnc1c1cc(c2n[nH]cc2)ccc1)F)N(C)C
• Canonical SMILES: CN(c1nc(ncc1F)c1cccc(c1)c1n[nH]cc1)C
• InChI: InChI=1S/C15H14FN5/c1-21(2)15-12(16)9-17-14(19-15)11-5-3-4-10(8-11)13-6-7-18-20-13/h3-9H,1-2H3,(H,18,20)
• InChIKey: ZMPMYHHPMMZZRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N,N-dimethyl-2-[3-(1H-pyrazol-3-yl)phenyl]pyrimidin-4-amine
• IUPAC传统名: 5-fluoro-N,N-dimethyl-2-[3-(1H-pyrazol-3-yl)phenyl]pyrimidin-4-amine
• 别名: 5-fluoro-N,N-dimethyl-2-[3-(1H-pyrazol-3-yl)phenyl]-4-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.796938
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.716858
• LogD (pH = 7.4): 3.724916
• Log P: 3.7250197
• 摩尔折射率: 91.5435 cm^3
• 极化性: 31.038279 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.88
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3