2,4-dimethoxy-5-[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]pyrimidine

• ChemBase ID: 850794
• Molecular Formular: C13H12N6O2
• Molecular Mass: 284.27338
• Monoisotopic Mass: 284.10217365
• SMILES: n1c(c(c2cc(n3nccc3)ncn2)cnc1OC)OC
• Canonical SMILES: COc1nc(OC)ncc1c1ncnc(c1)n1cccn1
• InChI: InChI=1S/C13H12N6O2/c1-20-12-9(7-14-13(18-12)21-2)10-6-11(16-8-15-10)19-5-3-4-17-19/h3-8H,1-2H3
• InChIKey: AWDFGXFVVPCMTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethoxy-5-[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]pyrimidine
• IUPAC Traditional name: 2,4-dimethoxy-5-[6-(pyrazol-1-yl)pyrimidin-4-yl]pyrimidine
• Synonyms: 2',4'-dimethoxy-6-(1H-pyrazol-1-yl)-4,5'-bipyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.7970394
• LogD (pH = 7.4): 1.7974724
• Log P: 1.7974778
• Molar Refractivity: 76.0119 cm^3
• Polarizability: 29.180304 Å^3
• Polar Surface Area: 87.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.71
• LOG S: -2.73
• Polar Surface Area: 87.84 Å^2
• Rotatable Bonds: 4