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

• ChemBase ID: 317405
• Molecular Formular: C14H13N5O2
• Molecular Mass: 283.28532
• Monoisotopic Mass: 283.10692468
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNc1ncnc(c1)OC
• Canonical SMILES: COc1ncnc(c1)NCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C14H13N5O2/c1-21-13-6-11(16-8-17-13)15-7-12-18-10-5-3-2-4-9(10)14(20)19-12/h2-6,8H,7H2,1H3,(H,15,16,17)(H,18,19,20)
• InChIKey: DEPJVWXCYNXHKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.654062
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9701134
• LogD (pH = 7.4): 1.0256081
• Log P: 1.0285269
• Molar Refractivity: 80.8371 cm^3
• Polarizability: 28.323526 Å^3
• Polar Surface Area: 88.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.07
• LOG S: -2.18
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 4