4,6-dimethyl-2-[3-(1H-pyrazol-3-yl)phenyl]pyrimidine

• ChemBase ID: 750113
• Molecular Formular: C15H14N4
• Molecular Mass: 250.29846
• Monoisotopic Mass: 250.12184647
• SMILES: c1(nc(cc(n1)C)C)c1cc(c2n[nH]cc2)ccc1
• Canonical SMILES: Cc1cc(C)nc(n1)c1cccc(c1)c1n[nH]cc1
• InChI: InChI=1S/C15H14N4/c1-10-8-11(2)18-15(17-10)13-5-3-4-12(9-13)14-6-7-16-19-14/h3-9H,1-2H3,(H,16,19)
• InChIKey: IXCVVSLABZPXOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-2-[3-(1H-pyrazol-3-yl)phenyl]pyrimidine
• IUPAC Traditional name: 4,6-dimethyl-2-[3-(1H-pyrazol-3-yl)phenyl]pyrimidine
• Synonyms: 4,6-dimethyl-2-[3-(1H-pyrazol-3-yl)phenyl]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.796962
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.146715
• LogD (pH = 7.4): 3.1506748
• Log P: 3.1507254
• Molar Refractivity: 85.768 cm^3
• Polarizability: 30.16539 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.98
• LOG S: -3.57
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2