methyl 5-{[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate

• ChemBase ID: 778799
• Molecular Formular: C17H17N5O3S
• Molecular Mass: 371.41358
• Monoisotopic Mass: 371.10521043
• SMILES: N1(C(Cc2c(C1)[nH]cn2)C(=O)OC)Cc1oc(Sc2ncccn2)cc1
• Canonical SMILES: COC(=O)C1Cc2nc[nH]c2CN1Cc1ccc(o1)Sc1ncccn1
• InChI: InChI=1S/C17H17N5O3S/c1-24-16(23)14-7-12-13(21-10-20-12)9-22(14)8-11-3-4-15(25-11)26-17-18-5-2-6-19-17/h2-6,10,14H,7-9H2,1H3,(H,20,21)
• InChIKey: IZXRTXMJXNJSAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate
• IUPAC Traditional name: methyl 5-{[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}-3H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate
• Synonyms: methyl 5-{[5-(pyrimidin-2-ylthio)-2-furyl]methyl}-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.308281
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8252382
• LogD (pH = 7.4): 1.4164329
• Log P: 1.4397552
• Molar Refractivity: 96.315 cm^3
• Polarizability: 37.1424 Å^3
• Polar Surface Area: 97.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.07
• LOG S: -1.82
• Polar Surface Area: 97.14 Å^2
• Rotatable Bonds: 6