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

• ChemBase ID: 486428
• Molecular Formular: C24H30N4O2S
• Molecular Mass: 438.5856
• Monoisotopic Mass: 438.20894722
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(C(=O)NC(Cc2cscc2)C)CC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)NC(Cc1cscc1)C
• InChI: InChI=1S/C24H30N4O2S/c1-4-30-20-5-6-22-21(14-20)17(3)26-24(27-22)28-10-7-19(8-11-28)23(29)25-16(2)13-18-9-12-31-15-18/h5-6,9,12,14-16,19H,4,7-8,10-11,13H2,1-3H3,(H,25,29)
• InChIKey: SACSSQKJYUSYBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[1-(thiophen-3-yl)propan-2-yl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[1-(thiophen-3-yl)propan-2-yl]piperidine-4-carboxamide
• Synonyms: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-[1-methyl-2-(3-thienyl)ethyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.311036
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.195412
• LogD (pH = 7.4): 4.24177
• Log P: 4.2423944
• Molar Refractivity: 124.9714 cm^3
• Polarizability: 48.59976 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.24
• LOG S: -7.35
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5