1-(4,7-dimethylquinazolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]azepan-4-amine

• ChemBase ID: 671267
• Molecular Formular: C25H32N4O
• Molecular Mass: 404.54778
• Monoisotopic Mass: 404.25761166
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CCC(NCCc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CCNC1CCCN(CC1)c1nc(C)c2c(n1)cc(cc2)C
• InChI: InChI=1S/C25H32N4O/c1-18-6-11-23-19(2)27-25(28-24(23)17-18)29-15-4-5-21(13-16-29)26-14-12-20-7-9-22(30-3)10-8-20/h6-11,17,21,26H,4-5,12-16H2,1-3H3
• InChIKey: HSSWOFRTTYMBLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,7-dimethylquinazolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]azepan-4-amine
• IUPAC Traditional name: 1-(4,7-dimethylquinazolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]azepan-4-amine
• Synonyms: 1-(4,7-dimethyl-2-quinazolinyl)-N-[2-(4-methoxyphenyl)ethyl]-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4790463
• LogD (pH = 7.4): 2.147062
• Log P: 4.873268
• Molar Refractivity: 123.4396 cm^3
• Polarizability: 48.330124 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.9
• LOG S: -6.08
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 5