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

• ChemBase ID: 755636
• Molecular Formular: C26H33N7O
• Molecular Mass: 459.58652
• Monoisotopic Mass: 459.27465871
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(NCCCn2nnc3c2cccc3)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC(CC1)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C26H33N7O/c1-3-34-21-11-12-23-22(18-21)19(2)28-26(29-23)32-15-6-8-20(13-17-32)27-14-7-16-33-25-10-5-4-9-24(25)30-31-33/h4-5,9-12,18,20,27H,3,6-8,13-17H2,1-2H3
• InChIKey: GEIJWCPZVILYGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -7.11
• Polar Surface Area: 80.99 Å^2
• Rotatable Bonds: 6
• H Acceptors: 7
• H Donor: 1
• Log P: 4.85

JChem

• Molar Refractivity: 145.9499 cm^3
• Polarizability: 53.669254 Å^3
• Polar Surface Area: 80.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.73473614
• LogD (pH = 7.4): 1.1272674
• Log P: 4.016913