1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-[(quinazolin-4-yl)amino]pentan-1-one

• ChemBase ID: 408820
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: n1(C2CN(C(=O)C(Nc3c4c(ncn3)cccc4)CCC)C2)nc(cc1C)C
• Canonical SMILES: CCCC(C(=O)N1CC(C1)n1nc(cc1C)C)Nc1ncnc2c1cccc2
• InChI: InChI=1S/C21H26N6O/c1-4-7-19(24-20-17-8-5-6-9-18(17)22-13-23-20)21(28)26-11-16(12-26)27-15(3)10-14(2)25-27/h5-6,8-10,13,16,19H,4,7,11-12H2,1-3H3,(H,22,23,24)
• InChIKey: KUGKNRPZLBMEOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-[(quinazolin-4-yl)amino]pentan-1-one
• IUPAC Traditional name: 1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-(quinazolin-4-ylamino)pentan-1-one
• Synonyms: N-(1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]carbonyl}butyl)quinazolin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1212015
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5202842
• LogD (pH = 7.4): 2.5942748
• Log P: 2.595301
• Molar Refractivity: 121.0617 cm^3
• Polarizability: 42.323036 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.43
• LOG S: -4.89
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6