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

• ChemBase ID: 691740
• Molecular Formular: C14H14N4O
• Molecular Mass: 254.28716
• Monoisotopic Mass: 254.11676109
• SMILES: n1(c(=O)c2c(nc1)c(ccc2)C)Cc1nc(c[nH]1)C
• Canonical SMILES: Cc1c[nH]c(n1)Cn1cnc2c(c1=O)cccc2C
• InChI: InChI=1S/C14H14N4O/c1-9-4-3-5-11-13(9)16-8-18(14(11)19)7-12-15-6-10(2)17-12/h3-6,8H,7H2,1-2H3,(H,15,17)
• InChIKey: AKOZGLYXQQLUMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-3-[(4-methyl-1H-imidazol-2-yl)methyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 8-methyl-3-[(4-methyl-1H-imidazol-2-yl)methyl]quinazolin-4-one
• Synonyms: 8-methyl-3-[(4-methyl-1H-imidazol-2-yl)methyl]quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.988655
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.010997198
• LogD (pH = 7.4): 1.11503
• Log P: 1.2723789
• Molar Refractivity: 74.3232 cm^3
• Polarizability: 26.764587 Å^3
• Polar Surface Area: 61.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.89
• LOG S: -1.81
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 2