1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[3-(pyridin-3-yl)propyl]piperidine-3-carboxamide

• ChemBase ID: 421054
• Molecular Formular: C25H31N5O2
• Molecular Mass: 433.54594
• Monoisotopic Mass: 433.24777526
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CC(C(=O)NCCCc2cnccc2)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC(C1)C(=O)NCCCc1cccnc1
• InChI: InChI=1S/C25H31N5O2/c1-3-32-21-10-11-23-22(15-21)18(2)28-25(29-23)30-14-6-9-20(17-30)24(31)27-13-5-8-19-7-4-12-26-16-19/h4,7,10-12,15-16,20H,3,5-6,8-9,13-14,17H2,1-2H3,(H,27,31)
• InChIKey: ZTYGWTKHVBYVNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[3-(pyridin-3-yl)propyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[3-(pyridin-3-yl)propyl]piperidine-3-carboxamide
• Synonyms: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-[3-(3-pyridinyl)propyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.323934
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.2894874
• LogD (pH = 7.4): 3.4262357
• Log P: 3.4281814
• Molar Refractivity: 125.7369 cm^3
• Polarizability: 49.05844 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.05
• LOG S: -7.13
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 6