N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-ethylpiperazin-1-yl)methyl]-N-methylquinazolin-4-amine

• ChemBase ID: 518180
• Molecular Formular: C25H33N5O2
• Molecular Mass: 435.56182
• Monoisotopic Mass: 435.26342532
• SMILES: c1(nc(nc2c1cccc2)CN1CCN(CC1)CC)N(Cc1cc(c(cc1)OC)OC)C
• Canonical SMILES: CCN1CCN(CC1)Cc1nc2ccccc2c(n1)N(Cc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C25H33N5O2/c1-5-29-12-14-30(15-13-29)18-24-26-21-9-7-6-8-20(21)25(27-24)28(2)17-19-10-11-22(31-3)23(16-19)32-4/h6-11,16H,5,12-15,17-18H2,1-4H3
• InChIKey: AMMAYMQOORSZLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-ethylpiperazin-1-yl)methyl]-N-methylquinazolin-4-amine
• IUPAC Traditional name: N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-ethylpiperazin-1-yl)methyl]-N-methylquinazolin-4-amine
• Synonyms: N-(3,4-dimethoxybenzyl)-2-[(4-ethyl-1-piperazinyl)methyl]-N-methyl-4-quinazolinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.6720316
• LogD (pH = 7.4): 3.454746
• Log P: 4.172647
• Molar Refractivity: 129.9337 cm^3
• Polarizability: 50.735588 Å^3
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.24
• LOG S: -2.23
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 5