N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-(thiophen-2-yl)propanamide

• ChemBase ID: 653335
• Molecular Formular: C20H20N4OS
• Molecular Mass: 364.464
• Monoisotopic Mass: 364.13578228
• SMILES: c12c(nc(nc2)c2cnccc2)CCCC1NC(=O)CCc1sccc1
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)c1cccnc1)CCc1cccs1
• InChI: InChI=1S/C20H20N4OS/c25-19(9-8-15-5-3-11-26-15)23-17-6-1-7-18-16(17)13-22-20(24-18)14-4-2-10-21-12-14/h2-5,10-13,17H,1,6-9H2,(H,23,25)
• InChIKey: CZXCJMPGUIMQID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.00731
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.165225
• LogD (pH = 7.4): 3.1738367
• Log P: 3.1739478
• Molar Refractivity: 112.0185 cm^3
• Polarizability: 39.45091 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: 1.92
• LOG S: -5.14
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 5