1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]piperidine-4-carboxamide

• ChemBase ID: 823142
• Molecular Formular: C22H28N6O2
• Molecular Mass: 408.49672
• Monoisotopic Mass: 408.22737417
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(C(=O)NCCn2nccc2)CC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)NCCn1cccn1
• InChI: InChI=1S/C22H28N6O2/c1-3-30-18-5-6-20-19(15-18)16(2)25-22(26-20)27-12-7-17(8-13-27)21(29)23-10-14-28-11-4-9-24-28/h4-6,9,11,15,17H,3,7-8,10,12-14H2,1-2H3,(H,23,29)
• InChIKey: QEPBLLOOSHKBEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[2-(pyrazol-1-yl)ethyl]piperidine-4-carboxamide
• Synonyms: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-[2-(1H-pyrazol-1-yl)ethyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.198865
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.214709
• LogD (pH = 7.4): 2.2611976
• Log P: 2.2618244
• Molar Refractivity: 127.0716 cm^3
• Polarizability: 44.918552 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.76
• LOG S: -6.42
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 5