1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[2-(pyridin-2-yl)ethyl]azepan-4-amine

• ChemBase ID: 364123
• Molecular Formular: C24H31N5O
• Molecular Mass: 405.53584
• Monoisotopic Mass: 405.25286064
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(NCCc2ncccc2)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC(CC1)NCCc1ccccn1
• InChI: InChI=1S/C24H31N5O/c1-3-30-21-9-10-23-22(17-21)18(2)27-24(28-23)29-15-6-8-20(12-16-29)26-14-11-19-7-4-5-13-25-19/h4-5,7,9-10,13,17,20,26H,3,6,8,11-12,14-16H2,1-2H3
• InChIKey: JVWSMWWGWLWEQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[2-(pyridin-2-yl)ethyl]azepan-4-amine
• IUPAC Traditional name: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[2-(pyridin-2-yl)ethyl]azepan-4-amine
• Synonyms: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-[2-(2-pyridinyl)ethyl]-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.2530202
• LogD (pH = 7.4): 1.0356233
• Log P: 3.5288055
• Molar Refractivity: 120.4123 cm^3
• Polarizability: 47.485004 Å^3
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.91
• LOG S: -6.38
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 5