3-(2-methylphenyl)-5-{thieno[3,2-d]pyrimidin-4-yl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 743351
• Molecular Formular: C19H17N5S
• Molecular Mass: 347.43678
• Monoisotopic Mass: 347.12046657
• SMILES: c12c(n[nH]c2CCN(c2c3sccc3ncn2)C1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1n[nH]c2c1CN(CC2)c1ncnc2c1scc2
• InChI: InChI=1S/C19H17N5S/c1-12-4-2-3-5-13(12)17-14-10-24(8-6-15(14)22-23-17)19-18-16(7-9-25-18)20-11-21-19/h2-5,7,9,11H,6,8,10H2,1H3,(H,22,23)
• InChIKey: LPGYMXNLIBNFJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylphenyl)-5-{thieno[3,2-d]pyrimidin-4-yl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 3-(2-methylphenyl)-5-{thieno[3,2-d]pyrimidin-4-yl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 4-[3-(2-methylphenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]thieno[3,2-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.399147
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3134394
• LogD (pH = 7.4): 4.3203654
• Log P: 4.320454
• Molar Refractivity: 101.8354 cm^3
• Polarizability: 39.702015 Å^3
• Polar Surface Area: 57.7 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: 4.46
• LOG S: -5.54
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 2