1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[3-(pyridin-3-yl)propyl]azepan-4-amine

• ChemBase ID: 451494
• Molecular Formular: C25H33N5O
• Molecular Mass: 419.56242
• Monoisotopic Mass: 419.2685107
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(NCCCc2cnccc2)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC(CC1)NCCCc1cccnc1
• InChI: InChI=1S/C25H33N5O/c1-3-31-22-10-11-24-23(17-22)19(2)28-25(29-24)30-15-6-9-21(12-16-30)27-14-5-8-20-7-4-13-26-18-20/h4,7,10-11,13,17-18,21,27H,3,5-6,8-9,12,14-16H2,1-2H3
• InChIKey: UOCNBYLNGJQCFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[3-(pyridin-3-yl)propyl]azepan-4-amine
• IUPAC Traditional name: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[3-(pyridin-3-yl)propyl]azepan-4-amine
• Synonyms: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-[3-(3-pyridinyl)propyl]-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.41197714
• LogD (pH = 7.4): 1.1575918
• Log P: 3.9435506
• Molar Refractivity: 125.5911 cm^3
• Polarizability: 49.33071 Å^3
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.29
• LOG S: -6.54
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 6