2-[({[2-(benzylamino)pyrimidin-5-yl]methyl}(methyl)amino)methyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 858628
• Molecular Formular: C22H22N6O
• Molecular Mass: 386.44968
• Monoisotopic Mass: 386.18550935
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(Cc1cnc(nc1)NCc1ccccc1)C
• Canonical SMILES: CN(Cc1nc2ccccc2c(=O)[nH]1)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C22H22N6O/c1-28(15-20-26-19-10-6-5-9-18(19)21(29)27-20)14-17-12-24-22(25-13-17)23-11-16-7-3-2-4-8-16/h2-10,12-13H,11,14-15H2,1H3,(H,23,24,25)(H,26,27,29)
• InChIKey: OQAVJERMINCMNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({[2-(benzylamino)pyrimidin-5-yl]methyl}(methyl)amino)methyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-[({[2-(benzylamino)pyrimidin-5-yl]methyl}(methyl)amino)methyl]-3H-quinazolin-4-one
• Synonyms: 2-{[{[2-(benzylamino)-5-pyrimidinyl]methyl}(methyl)amino]methyl}-4(3H)-quinazolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.657223
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.0579505
• LogD (pH = 7.4): 2.3347936
• Log P: 2.341939
• Molar Refractivity: 116.8482 cm^3
• Polarizability: 42.404984 Å^3
• Polar Surface Area: 82.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.55
• LOG S: -4.19
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 7