7,7-dimethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 435587
• Molecular Formular: C14H18N4OS
• Molecular Mass: 290.38392
• Monoisotopic Mass: 290.12013222
• SMILES: c12c([nH]c(n1)Cc1c(ncs1)C)CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)Cc1scnc1C)(C)C
• InChI: InChI=1S/C14H18N4OS/c1-8-10(20-7-16-8)4-11-17-9-5-14(2,3)6-15-13(19)12(9)18-11/h7H,4-6H2,1-3H3,(H,15,19)(H,17,18)
• InChIKey: YOZKQLOCBPQIDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.3845625
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1817205
• LogD (pH = 7.4): 1.182489
• Log P: 1.186474
• Molar Refractivity: 78.1743 cm^3
• Polarizability: 29.393967 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.9
• LOG S: -2.94
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 2