2-(5-methylthiophen-2-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 451701
• Molecular Formular: C12H13N3OS
• Molecular Mass: 247.31612
• Monoisotopic Mass: 247.07793305
• SMILES: c12nc([nH]c1CCCNC2=O)c1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C12H13N3OS/c1-7-4-5-9(17-7)11-14-8-3-2-6-13-12(16)10(8)15-11/h4-5H,2-3,6H2,1H3,(H,13,16)(H,14,15)
• InChIKey: VMCFSKVTRWDYAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methylthiophen-2-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 2-(5-methylthiophen-2-yl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 2-(5-methyl-2-thienyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.170657
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0101976
• LogD (pH = 7.4): 1.9521755
• Log P: 2.0112724
• Molar Refractivity: 77.6058 cm^3
• Polarizability: 25.487295 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.5
• LOG S: -3.54
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 1