2-{[(4,6-dimethylpyrimidin-2-yl)amino]methyl}-3,4-dihydroquinazolin-4-one

• ChemBase ID: 434191
• Molecular Formular: C15H15N5O
• Molecular Mass: 281.3125
• Monoisotopic Mass: 281.12766013
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)NCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C15H15N5O/c1-9-7-10(2)18-15(17-9)16-8-13-19-12-6-4-3-5-11(12)14(21)20-13/h3-7H,8H2,1-2H3,(H,16,17,18)(H,19,20,21)
• InChIKey: JVIPDRVDBIEOOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4,6-dimethylpyrimidin-2-yl)amino]methyl}-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-{[(4,6-dimethylpyrimidin-2-yl)amino]methyl}-3H-quinazolin-4-one
• Synonyms: 2-{[(4,6-dimethyl-2-pyrimidinyl)amino]methyl}-4(3H)-quinazolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.653105
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.90808374
• LogD (pH = 7.4): 0.9362694
• Log P: 0.93880945
• Molar Refractivity: 82.8759 cm^3
• Polarizability: 29.304876 Å^3
• Polar Surface Area: 79.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.11
• LOG S: -2.2
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 3