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

• ChemBase ID: 320388
• Molecular Formular: C14H13N5O
• Molecular Mass: 267.28592
• Monoisotopic Mass: 267.11201006
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNc1nc(ccn1)C
• Canonical SMILES: Cc1ccnc(n1)NCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C14H13N5O/c1-9-6-7-15-14(17-9)16-8-12-18-11-5-3-2-4-10(11)13(20)19-12/h2-7H,8H2,1H3,(H,15,16,17)(H,18,19,20)
• InChIKey: BYKYTUXIYAOQIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.653095
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.80307674
• LogD (pH = 7.4): 0.80524486
• Log P: 0.8074393
• Molar Refractivity: 78.2844 cm^3
• Polarizability: 27.544647 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: 0.61
• LOG S: -1.67
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 3