1-(4,6-dimethylquinazolin-2-yl)-N-[1-(thiophen-2-yl)propyl]piperidine-4-carboxamide

• ChemBase ID: 599140
• Molecular Formular: C23H28N4OS
• Molecular Mass: 408.55962
• Monoisotopic Mass: 408.19838254
• SMILES: c1(nc(c2c(n1)ccc(c2)C)C)N1CCC(C(=O)NC(c2sccc2)CC)CC1
• Canonical SMILES: CCC(c1cccs1)NC(=O)C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C23H28N4OS/c1-4-19(21-6-5-13-29-21)25-22(28)17-9-11-27(12-10-17)23-24-16(3)18-14-15(2)7-8-20(18)26-23/h5-8,13-14,17,19H,4,9-12H2,1-3H3,(H,25,28)
• InChIKey: KUESTRMOJCNIPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,6-dimethylquinazolin-2-yl)-N-[1-(thiophen-2-yl)propyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(4,6-dimethylquinazolin-2-yl)-N-[1-(thiophen-2-yl)propyl]piperidine-4-carboxamide
• Synonyms: 1-(4,6-dimethyl-2-quinazolinyl)-N-[1-(2-thienyl)propyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.901556
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.869188
• LogD (pH = 7.4): 4.9222584
• Log P: 4.92298
• Molar Refractivity: 118.3539 cm^3
• Polarizability: 46.01087 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.28
• LOG S: -7.05
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4