2-{2-methylimidazo[2,1-b][1,3]thiazol-6-yl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 648597
• Molecular Formular: C13H13N5OS
• Molecular Mass: 287.34022
• Monoisotopic Mass: 287.08408106
• SMILES: c12nc(c3nc4n(c3)cc(s4)C)[nH]c1CCCNC2=O
• Canonical SMILES: Cc1cn2c(s1)nc(c2)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C13H13N5OS/c1-7-5-18-6-9(16-13(18)20-7)11-15-8-3-2-4-14-12(19)10(8)17-11/h5-6H,2-4H2,1H3,(H,14,19)(H,15,17)
• InChIKey: LLPOCPMPVWKDPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-methylimidazo[2,1-b][1,3]thiazol-6-yl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 2-{2-methylimidazo[2,1-b][1,3]thiazol-6-yl}-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 2-(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5616474
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4350171
• LogD (pH = 7.4): 1.247492
• Log P: 1.4399797
• Molar Refractivity: 97.7983 cm^3
• Polarizability: 28.508682 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.72
• LOG S: -3.63
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 1