1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 463066
• Molecular Formular: C23H27N5O2
• Molecular Mass: 405.49278
• Monoisotopic Mass: 405.21647513
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(C(=O)NCc2ncccc2)CC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C23H27N5O2/c1-3-30-19-7-8-21-20(14-19)16(2)26-23(27-21)28-12-9-17(10-13-28)22(29)25-15-18-6-4-5-11-24-18/h4-8,11,14,17H,3,9-10,12-13,15H2,1-2H3,(H,25,29)
• InChIKey: GAXKMTDIXDXJCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• Synonyms: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-(2-pyridinylmethyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.974905
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.555551
• LogD (pH = 7.4): 2.6196594
• Log P: 2.620516
• Molar Refractivity: 116.0127 cm^3
• Polarizability: 45.370476 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.72
• LOG S: -6.53
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 4