N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-(pyrazin-2-yl)propanamide

• ChemBase ID: 842625
• Molecular Formular: C21H21N5O
• Molecular Mass: 359.42434
• Monoisotopic Mass: 359.17461032
• SMILES: c12c(nc(nc2)c2ccccc2)CCCC1NC(=O)CCc1nccnc1
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)c1ccccc1)CCc1cnccn1
• InChI: InChI=1S/C21H21N5O/c27-20(10-9-16-13-22-11-12-23-16)25-18-7-4-8-19-17(18)14-24-21(26-19)15-5-2-1-3-6-15/h1-3,5-6,11-14,18H,4,7-10H2,(H,25,27)
• InChIKey: PFZLZPYBCVUCLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-(pyrazin-2-yl)propanamide
• IUPAC Traditional name: N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-(pyrazin-2-yl)propanamide
• Synonyms: N-(2-phenyl-5,6,7,8-tetrahydro-5-quinazolinyl)-3-(2-pyrazinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.900939
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.958501
• LogD (pH = 7.4): 1.958732
• Log P: 1.958735
• Molar Refractivity: 112.3939 cm^3
• Polarizability: 39.903103 Å^3
• Polar Surface Area: 80.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.21
• LOG S: -4.73
• Polar Surface Area: 80.66 Å^2
• Rotatable Bonds: 5