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

• ChemBase ID: 378828
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: c1(nc(nc2c1cccc2)CCN)NCC(COc1cc(OC)ccc1)O
• Canonical SMILES: NCCc1nc(NCC(COc2cccc(c2)OC)O)c2c(n1)cccc2
• InChI: InChI=1S/C20H24N4O3/c1-26-15-5-4-6-16(11-15)27-13-14(25)12-22-20-17-7-2-3-8-18(17)23-19(24-20)9-10-21/h2-8,11,14,25H,9-10,12-13,21H2,1H3,(H,22,23,24)
• InChIKey: XSVMOCDLOLKPAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0715685
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.9714835
• LogD (pH = 7.4): 0.1782307
• Log P: 2.1783054
• Molar Refractivity: 104.9692 cm^3
• Polarizability: 41.249332 Å^3
• Polar Surface Area: 102.52 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.23
• LOG S: -2.78
• Polar Surface Area: 102.52 Å^2
• Rotatable Bonds: 9