3-{7-methylthieno[3,2-d]pyrimidin-4-yl}-1H-pyrazole

• ChemBase ID: 846042
• Molecular Formular: C10H8N4S
• Molecular Mass: 216.26232
• Monoisotopic Mass: 216.04696728
• SMILES: c12scc(c2ncnc1c1n[nH]cc1)C
• Canonical SMILES: Cc1csc2c1ncnc2c1n[nH]cc1
• InChI: InChI=1S/C10H8N4S/c1-6-4-15-10-8(6)11-5-12-9(10)7-2-3-13-14-7/h2-5H,1H3,(H,13,14)
• InChIKey: PQTZKTUVHQBDRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{7-methylthieno[3,2-d]pyrimidin-4-yl}-1H-pyrazole
• IUPAC Traditional name: 3-{7-methylthieno[3,2-d]pyrimidin-4-yl}-1H-pyrazole
• Synonyms: 7-methyl-4-(1H-pyrazol-3-yl)thieno[3,2-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.916241
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.548131
• LogD (pH = 7.4): 2.5481405
• Log P: 2.548142
• Molar Refractivity: 58.8112 cm^3
• Polarizability: 24.263626 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.2
• LOG S: -2.66
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1