6-(pyrimidin-5-yl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 818689
• Molecular Formular: C12H8N4O
• Molecular Mass: 224.21812
• Monoisotopic Mass: 224.0698109
• SMILES: c12c(=O)[nH]cnc2ccc(c1)c1cncnc1
• Canonical SMILES: O=c1[nH]cnc2c1cc(cc2)c1cncnc1
• InChI: InChI=1S/C12H8N4O/c17-12-10-3-8(9-4-13-6-14-5-9)1-2-11(10)15-7-16-12/h1-7H,(H,15,16,17)
• InChIKey: KVDPEUHWHYZCBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(pyrimidin-5-yl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6-(pyrimidin-5-yl)-3H-quinazolin-4-one
• Synonyms: 6-pyrimidin-5-ylquinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.196225
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44699174
• LogD (pH = 7.4): 0.44787169
• Log P: 0.4484568
• Molar Refractivity: 64.6999 cm^3
• Polarizability: 24.138119 Å^3
• Polar Surface Area: 67.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.26
• LOG S: -1.92
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 1