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

• ChemBase ID: 425678
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: c12nc(c3c(c(ncc3CO)C)O)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: OCc1cnc(c(c1c1nc2c([nH]1)CC(CNC2=O)(C)C)O)C
• InChI: InChI=1S/C16H20N4O3/c1-8-13(22)11(9(6-21)5-17-8)14-19-10-4-16(2,3)7-18-15(23)12(10)20-14/h5,21-22H,4,6-7H2,1-3H3,(H,18,23)(H,19,20)
• InChIKey: PNJYYLPFVTUIPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.993368
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.017655004
• LogD (pH = 7.4): 0.07694745
• Log P: 0.17401989
• Molar Refractivity: 95.7607 cm^3
• Polarizability: 32.691525 Å^3
• Polar Surface Area: 111.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 0.51
• LOG S: -1.94
• Polar Surface Area: 111.13 Å^2
• Rotatable Bonds: 2