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

• ChemBase ID: 697250
• Molecular Formular: C16H16N6OS
• Molecular Mass: 340.40284
• Monoisotopic Mass: 340.11063016
• SMILES: c12nc(c3nc(sc3)c3ncccn3)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1csc(n1)c1ncccn1)(C)C
• InChI: InChI=1S/C16H16N6OS/c1-16(2)6-9-11(14(23)19-8-16)22-12(20-9)10-7-24-15(21-10)13-17-4-3-5-18-13/h3-5,7H,6,8H2,1-2H3,(H,19,23)(H,20,22)
• InChIKey: HXJXWNKFAUSSCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5767717
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.053204
• LogD (pH = 7.4): 1.8737607
• Log P: 2.0563967
• Molar Refractivity: 121.4065 cm^3
• Polarizability: 34.399555 Å^3
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.72
• LOG S: -3.15
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 2