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

• ChemBase ID: 826215
• Molecular Formular: C23H30N6O2
• Molecular Mass: 422.5233
• Monoisotopic Mass: 422.24302423
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CC(C(=O)NCCCn2nccc2)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC(C1)C(=O)NCCCn1cccn1
• InChI: InChI=1S/C23H30N6O2/c1-3-31-19-8-9-21-20(15-19)17(2)26-23(27-21)28-12-4-7-18(16-28)22(30)24-10-5-13-29-14-6-11-25-29/h6,8-9,11,14-15,18H,3-5,7,10,12-13,16H2,1-2H3,(H,24,30)
• InChIKey: ZLXNEWCINYFCHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.313878
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.431317
• LogD (pH = 7.4): 2.477075
• Log P: 2.4776914
• Molar Refractivity: 131.783 cm^3
• Polarizability: 46.760197 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.82
• LOG S: -6.82
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6