2-(3-{[2-(2-aminoethyl)quinazolin-4-yl]amino}propyl)phenol

• ChemBase ID: 534108
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: n1c(c2c(nc1CCN)cccc2)NCCCc1c(O)cccc1
• Canonical SMILES: NCCc1nc(NCCCc2ccccc2O)c2c(n1)cccc2
• InChI: InChI=1S/C19H22N4O/c20-12-11-18-22-16-9-3-2-8-15(16)19(23-18)21-13-5-7-14-6-1-4-10-17(14)24/h1-4,6,8-10,24H,5,7,11-13,20H2,(H,21,22,23)
• InChIKey: KGFKUYNTKMXUDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[2-(2-aminoethyl)quinazolin-4-yl]amino}propyl)phenol
• IUPAC Traditional name: 2-(3-{[2-(2-aminoethyl)quinazolin-4-yl]amino}propyl)phenol
• Synonyms: 2-(3-{[2-(2-aminoethyl)quinazolin-4-yl]amino}propyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.346012
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.39775112
• LogD (pH = 7.4): 1.5497928
• Log P: 3.2700632
• Molar Refractivity: 97.9408 cm^3
• Polarizability: 38.000725 Å^3
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.93
• LOG S: -2.47
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 7