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

• ChemBase ID: 563500
• Molecular Formular: C15H15N5O2
• Molecular Mass: 297.3119
• Monoisotopic Mass: 297.12257475
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(c1c(nccn1)OC)C
• Canonical SMILES: COc1nccnc1N(Cc1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C15H15N5O2/c1-20(13-15(22-2)17-8-7-16-13)9-12-18-11-6-4-3-5-10(11)14(21)19-12/h3-8H,9H2,1-2H3,(H,18,19,21)
• InChIKey: ZJAFFSHUZYPBMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.649624
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1517183
• LogD (pH = 7.4): 1.1498228
• Log P: 1.1519581
• Molar Refractivity: 84.0938 cm^3
• Polarizability: 30.16152 Å^3
• Polar Surface Area: 79.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.1
• LOG S: -3.16
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 4