2-{[(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}furan-2-yl)methyl]sulfanyl}pyrimidine

• ChemBase ID: 494999
• Molecular Formular: C16H15N5O2S
• Molecular Mass: 341.3876
• Monoisotopic Mass: 341.09464575
• SMILES: N1(C(=O)c2oc(cc2)CSc2ncccn2)Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)c1ccc(o1)CSc1ncccn1
• InChI: InChI=1S/C16H15N5O2S/c22-15(21-7-4-12-13(8-21)20-10-19-12)14-3-2-11(23-14)9-24-16-17-5-1-6-18-16/h1-3,5-6,10H,4,7-9H2,(H,19,20)
• InChIKey: LAWDEWPNKZJBSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}furan-2-yl)methyl]sulfanyl}pyrimidine
• IUPAC Traditional name: 2-{[(5-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}furan-2-yl)methyl]sulfanyl}pyrimidine
• Synonyms: 5-{5-[(pyrimidin-2-ylthio)methyl]-2-furoyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.444669
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.012804269
• LogD (pH = 7.4): 0.50176716
• Log P: 0.51842964
• Molar Refractivity: 91.7259 cm^3
• Polarizability: 34.007072 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.48
• LOG S: -2.1
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 4