2-[(3-{[2-(2-aminoethyl)quinazolin-4-yl]amino}propyl)(2-hydroxyethyl)amino]ethan-1-ol

• ChemBase ID: 628827
• Molecular Formular: C17H27N5O2
• Molecular Mass: 333.42858
• Monoisotopic Mass: 333.21647513
• SMILES: n1c(c2c(nc1CCN)cccc2)NCCCN(CCO)CCO
• Canonical SMILES: NCCc1nc(NCCCN(CCO)CCO)c2c(n1)cccc2
• InChI: InChI=1S/C17H27N5O2/c18-7-6-16-20-15-5-2-1-4-14(15)17(21-16)19-8-3-9-22(10-12-23)11-13-24/h1-2,4-5,23-24H,3,6-13,18H2,(H,19,20,21)
• InChIKey: PQIVHBLRGHGIDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-{[2-(2-aminoethyl)quinazolin-4-yl]amino}propyl)(2-hydroxyethyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(3-{[2-(2-aminoethyl)quinazolin-4-yl]amino}propyl)(2-hydroxyethyl)amino]ethanol
• Synonyms: 2,2'-[(3-{[2-(2-aminoethyl)quinazolin-4-yl]amino}propyl)imino]diethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.29202
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -6.230519
• LogD (pH = 7.4): -3.3743665
• Log P: 0.0970137
• Molar Refractivity: 97.4604 cm^3
• Polarizability: 37.97334 Å^3
• Polar Surface Area: 107.53 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: 0.88
• LOG S: -1.37
• Polar Surface Area: 107.53 Å^2
• Rotatable Bonds: 11