1-{[2-(2-aminoethyl)quinazolin-4-yl]amino}-3-(2,4-dimethylphenoxy)propan-2-ol

• ChemBase ID: 494308
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: c1(nc(nc2c1cccc2)CCN)NCC(COc1c(cc(cc1)C)C)O
• Canonical SMILES: NCCc1nc(NCC(COc2ccc(cc2C)C)O)c2c(n1)cccc2
• InChI: InChI=1S/C21H26N4O2/c1-14-7-8-19(15(2)11-14)27-13-16(26)12-23-21-17-5-3-4-6-18(17)24-20(25-21)9-10-22/h3-8,11,16,26H,9-10,12-13,22H2,1-2H3,(H,23,24,25)
• InChIKey: VMLBSSXEJLNXGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(2-aminoethyl)quinazolin-4-yl]amino}-3-(2,4-dimethylphenoxy)propan-2-ol
• IUPAC Traditional name: 1-{[2-(2-aminoethyl)quinazolin-4-yl]amino}-3-(2,4-dimethylphenoxy)propan-2-ol
• Synonyms: 1-{[2-(2-aminoethyl)quinazolin-4-yl]amino}-3-(2,4-dimethylphenoxy)propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.071551
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.22421075
• LogD (pH = 7.4): 1.3739285
• Log P: 3.3740034
• Molar Refractivity: 108.5884 cm^3
• Polarizability: 42.27653 Å^3
• Polar Surface Area: 93.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.14
• LOG S: -3.54
• Polar Surface Area: 93.29 Å^2
• Rotatable Bonds: 8