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

• ChemBase ID: 322564
• Molecular Formular: C18H16N4OS
• Molecular Mass: 336.41084
• Monoisotopic Mass: 336.10448215
• SMILES: c12c(nc(nc2)c2cnccc2)CCCC1NC(=O)c1cscc1
• Canonical SMILES: O=C(c1cscc1)NC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C18H16N4OS/c23-18(13-6-8-24-11-13)22-16-5-1-4-15-14(16)10-20-17(21-15)12-3-2-7-19-9-12/h2-3,6-11,16H,1,4-5H2,(H,22,23)
• InChIKey: HHJWRQPUUWEPKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.948761
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.494902
• LogD (pH = 7.4): 2.503513
• Log P: 2.5036242
• Molar Refractivity: 103.428 cm^3
• Polarizability: 35.5663 Å^3
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.9
• LOG S: -4.81
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 3