1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one

• ChemBase ID: 795014
• Molecular Formular: C14H17N5OS
• Molecular Mass: 303.38268
• Monoisotopic Mass: 303.11538119
• SMILES: c12=NCCCn1c(CC(=O)N1Cc3c([nH]cn3)CC1)cs2
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)Cc1csc2=NCCCn12
• InChI: InChI=1S/C14H17N5OS/c20-13(18-5-2-11-12(7-18)17-9-16-11)6-10-8-21-14-15-3-1-4-19(10)14/h8-9H,1-7H2,(H,16,17)
• InChIKey: KIEKEMNVVOMYBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one
• IUPAC Traditional name: 1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethanone
• Synonyms: 3-[2-oxo-2-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)ethyl]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine

CALCULATED PROPERTIES

JChem

• Polarizability: 31.155214 Å^3
• Polar Surface Area: 64.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.444837
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.716686
• LogD (pH = 7.4): -1.0367721
• Log P: -0.930742
• Molar Refractivity: 83.8892 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 64.59 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1
• Log P: -0.25
• LOG S: -2.52