3-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-methoxy-3,4-dihydroquinazolin-4-one

• ChemBase ID: 504135
• Molecular Formular: C16H16N4O2
• Molecular Mass: 296.32384
• Monoisotopic Mass: 296.12732577
• SMILES: n1(c(=O)c2c(nc1)cccc2OC)Cc1nc(cc(n1)C)C
• Canonical SMILES: COc1cccc2c1c(=O)n(cn2)Cc1nc(C)cc(n1)C
• InChI: InChI=1S/C16H16N4O2/c1-10-7-11(2)19-14(18-10)8-20-9-17-12-5-4-6-13(22-3)15(12)16(20)21/h4-7,9H,8H2,1-3H3
• InChIKey: YBPDGBVWIAOWJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-methoxy-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-methoxyquinazolin-4-one
• Synonyms: 3-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-methoxyquinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2731086
• LogD (pH = 7.4): 1.2732922
• Log P: 1.2732944
• Molar Refractivity: 84.2299 cm^3
• Polarizability: 30.688622 Å^3
• Polar Surface Area: 67.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.07
• LOG S: -2.28
• Polar Surface Area: 69.9 Å^2
• Rotatable Bonds: 3