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

• ChemBase ID: 546566
• Molecular Formular: C23H30N6O2
• Molecular Mass: 422.5233
• Monoisotopic Mass: 422.24302423
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(C(=O)NCCCn2cncc2)CC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)NCCCn1cncc1
• InChI: InChI=1S/C23H30N6O2/c1-3-31-19-5-6-21-20(15-19)17(2)26-23(27-21)29-12-7-18(8-13-29)22(30)25-9-4-11-28-14-10-24-16-28/h5-6,10,14-16,18H,3-4,7-9,11-13H2,1-2H3,(H,25,30)
• InChIKey: XJVAOSUJVNSRAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.356771
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4193112
• LogD (pH = 7.4): 1.9298396
• Log P: 1.99913
• Molar Refractivity: 120.8851 cm^3
• Polarizability: 46.76611 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: 2.58
• LOG S: -6.56
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6