3-{[2-(2-aminoethyl)quinazolin-4-yl]amino}-N-(2-ethylphenyl)propanamide

• ChemBase ID: 346645
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: n1c(c2c(nc1CCN)cccc2)NCCC(=O)Nc1c(CC)cccc1
• Canonical SMILES: NCCc1nc(NCCC(=O)Nc2ccccc2CC)c2c(n1)cccc2
• InChI: InChI=1S/C21H25N5O/c1-2-15-7-3-5-9-17(15)25-20(27)12-14-23-21-16-8-4-6-10-18(16)24-19(26-21)11-13-22/h3-10H,2,11-14,22H2,1H3,(H,25,27)(H,23,24,26)
• InChIKey: YGMPRWLSHRLKIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.228693
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.38167027
• LogD (pH = 7.4): 1.5319606
• Log P: 3.5321434
• Molar Refractivity: 110.6948 cm^3
• Polarizability: 42.263405 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.46
• LOG S: -3.95
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 8