7-chloro-2-{[4-(2-methoxyethyl)piperazin-1-yl]methyl}-N-(oxolan-2-ylmethyl)quinazolin-4-amine

• ChemBase ID: 471020
• Molecular Formular: C21H30ClN5O2
• Molecular Mass: 419.9482
• Monoisotopic Mass: 419.20880291
• SMILES: c1(nc(nc2c1ccc(c2)Cl)CN1CCN(CC1)CCOC)NCC1OCCC1
• Canonical SMILES: COCCN1CCN(CC1)Cc1nc(NCC2CCCO2)c2c(n1)cc(cc2)Cl
• InChI: InChI=1S/C21H30ClN5O2/c1-28-12-10-26-6-8-27(9-7-26)15-20-24-19-13-16(22)4-5-18(19)21(25-20)23-14-17-3-2-11-29-17/h4-5,13,17H,2-3,6-12,14-15H2,1H3,(H,23,24,25)
• InChIKey: LLUVOFOCHITQKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2-{[4-(2-methoxyethyl)piperazin-1-yl]methyl}-N-(oxolan-2-ylmethyl)quinazolin-4-amine
• IUPAC Traditional name: 7-chloro-2-{[4-(2-methoxyethyl)piperazin-1-yl]methyl}-N-(oxolan-2-ylmethyl)quinazolin-4-amine
• Synonyms: 7-chloro-2-{[4-(2-methoxyethyl)-1-piperazinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-4-quinazolinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.372087
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.4604776
• LogD (pH = 7.4): 2.1588173
• Log P: 2.6052392
• Molar Refractivity: 117.5143 cm^3
• Polarizability: 45.97148 Å^3
• Polar Surface Area: 62.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.44
• LOG S: -2.86
• Polar Surface Area: 62.75 Å^2
• Rotatable Bonds: 7