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

• ChemBase ID: 389598
• Molecular Formular: C16H14F3N5
• Molecular Mass: 333.3110696
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-[3-(1H-pyrazol-3-yl)phenyl]-6-(trifluoromethyl)pyrimidin-2-amine
• IUPAC Traditional name: N,N-dimethyl-4-[3-(1H-pyrazol-3-yl)phenyl]-6-(trifluoromethyl)pyrimidin-2-amine
• Synonyms: N,N-dimethyl-4-[3-(1H-pyrazol-3-yl)phenyl]-6-(trifluoromethyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.804228
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4702635
• LogD (pH = 7.4): 4.4705954
• Log P: 4.4705997
• Molar Refractivity: 85.9144 cm^3
• Polarizability: 32.996284 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.83
• LOG S: -4.9
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3