6,7-dimethoxy-3-[(4-methyl-1H-imidazol-2-yl)methyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 685096
• Molecular Formular: C15H16N4O3
• Molecular Mass: 300.31254
• Monoisotopic Mass: 300.12224039
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)Cc1nc(c[nH]1)C
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C15H16N4O3/c1-9-6-16-14(18-9)7-19-8-17-11-5-13(22-3)12(21-2)4-10(11)15(19)20/h4-6,8H,7H2,1-3H3,(H,16,18)
• InChIKey: PNKROCCFJWNMJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-3-[(4-methyl-1H-imidazol-2-yl)methyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6,7-dimethoxy-3-[(4-methyl-1H-imidazol-2-yl)methyl]quinazolin-4-one
• Synonyms: 6,7-dimethoxy-3-[(4-methyl-1H-imidazol-2-yl)methyl]quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.988655
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8167444
• LogD (pH = 7.4): 0.28627908
• Log P: 0.44361505
• Molar Refractivity: 82.2084 cm^3
• Polarizability: 30.080486 Å^3
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.53
• LOG S: -1.84
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 4