4-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]-N,N-dimethylpyrimidin-2-amine

• ChemBase ID: 781957
• Molecular Formular: C16H17N5O
• Molecular Mass: 295.33908
• Monoisotopic Mass: 295.14331019
• SMILES: c1(cn(nc1)c1cc(OC)ccc1)c1nc(ncc1)N(C)C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)c1ccnc(n1)N(C)C
• InChI: InChI=1S/C16H17N5O/c1-20(2)16-17-8-7-15(19-16)12-10-18-21(11-12)13-5-4-6-14(9-13)22-3/h4-11H,1-3H3
• InChIKey: JIPZXGUJDVPFBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]-N,N-dimethylpyrimidin-2-amine
• IUPAC Traditional name: 4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N,N-dimethylpyrimidin-2-amine
• Synonyms: 4-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]-N,N-dimethylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7960308
• LogD (pH = 7.4): 2.7977662
• Log P: 2.7977884
• Molar Refractivity: 86.686 cm^3
• Polarizability: 33.9325 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.06
• LOG S: -3.97
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 4