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

• ChemBase ID: 441922
• Molecular Formular: C23H31N5O3
• Molecular Mass: 425.52394
• Monoisotopic Mass: 425.24268988
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(C(=O)N[C@@H]2C(=O)NCCCC2)CC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C23H31N5O3/c1-3-31-17-7-8-19-18(14-17)15(2)25-23(27-19)28-12-9-16(10-13-28)21(29)26-20-6-4-5-11-24-22(20)30/h7-8,14,16,20H,3-6,9-13H2,1-2H3,(H,24,30)(H,26,29)/t20-/m0/s1
• InChIKey: PYYIMLCAXFSTJU-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[(3S)-2-oxoazepan-3-yl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[(3S)-2-oxoazepan-3-yl]piperidine-4-carboxamide
• Synonyms: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-[(3S)-2-oxo-3-azepanyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.463576
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9422998
• LogD (pH = 7.4): 1.9886541
• Log P: 1.9892826
• Molar Refractivity: 118.77 cm^3
• Polarizability: 46.365402 Å^3
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.7
• LOG S: -4.83
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 3