1-(5-methoxy-2-{5-methylthieno[2,3-d]pyrimidin-4-yl}phenyl)-1H-pyrazole

• ChemBase ID: 866088
• Molecular Formular: C17H14N4OS
• Molecular Mass: 322.38426
• Monoisotopic Mass: 322.08883209
• SMILES: c1(c2c(scc2C)ncn1)c1c(n2nccc2)cc(cc1)OC
• Canonical SMILES: COc1ccc(c(c1)n1cccn1)c1ncnc2c1c(C)cs2
• InChI: InChI=1S/C17H14N4OS/c1-11-9-23-17-15(11)16(18-10-19-17)13-5-4-12(22-2)8-14(13)21-7-3-6-20-21/h3-10H,1-2H3
• InChIKey: AMQGAHBQSZAQNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methoxy-2-{5-methylthieno[2,3-d]pyrimidin-4-yl}phenyl)-1H-pyrazole
• IUPAC Traditional name: 1-(5-methoxy-2-{5-methylthieno[2,3-d]pyrimidin-4-yl}phenyl)pyrazole
• Synonyms: 4-[4-methoxy-2-(1H-pyrazol-1-yl)phenyl]-5-methylthieno[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7678034
• LogD (pH = 7.4): 3.767866
• Log P: 3.7678666
• Molar Refractivity: 90.6453 cm^3
• Polarizability: 36.378708 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.88
• LOG S: -4.87
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 3