N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-(pyridin-4-yl)propanamide

• ChemBase ID: 528946
• Molecular Formular: C22H22N4O
• Molecular Mass: 358.43628
• Monoisotopic Mass: 358.17936134
• SMILES: c12c(nc(nc2)c2ccccc2)CCCC1NC(=O)CCc1ccncc1
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)c1ccccc1)CCc1ccncc1
• InChI: InChI=1S/C22H22N4O/c27-21(10-9-16-11-13-23-14-12-16)25-19-7-4-8-20-18(19)15-24-22(26-20)17-5-2-1-3-6-17/h1-3,5-6,11-15,19H,4,7-10H2,(H,25,27)
• InChIKey: TVKUIXKPCGFHMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-(pyridin-4-yl)propanamide
• IUPAC Traditional name: N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-(pyridin-4-yl)propanamide
• Synonyms: N-(2-phenyl-5,6,7,8-tetrahydro-5-quinazolinyl)-3-(4-pyridinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.143854
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.145096
• LogD (pH = 7.4): 3.261094
• Log P: 3.2628505
• Molar Refractivity: 114.9746 cm^3
• Polarizability: 40.809216 Å^3
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.17
• LOG S: -5.19
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 5