N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase ID: 723060
• Molecular Formular: C19H20N4O2S
• Molecular Mass: 368.4527
• Monoisotopic Mass: 368.1306969
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNC(=O)c1sc(cc1)C1NCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C19H20N4O2S/c24-18-12-4-1-2-5-13(12)22-17(23-18)9-11-21-19(25)16-8-7-15(26-16)14-6-3-10-20-14/h1-2,4-5,7-8,14,20H,3,6,9-11H2,(H,21,25)(H,22,23,24)
• InChIKey: IOZOUQVPAMIWPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• Synonyms: N-[2-(4-oxo-3,4-dihydro-2-quinazolinyl)ethyl]-5-(2-pyrrolidinyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.02885
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3368876
• LogD (pH = 7.4): -0.18661767
• Log P: 1.4348983
• Molar Refractivity: 102.6965 cm^3
• Polarizability: 37.94815 Å^3
• Polar Surface Area: 82.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.75
• LOG S: -2.53
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 5