N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-5-fluoroquinazolin-4-amine

• ChemBase ID: 325455
• Molecular Formular: C15H16FN5
• Molecular Mass: 285.3194432
• Monoisotopic Mass: 285.13897376
• SMILES: c1(c(nn(c1)C)C)C(Nc1c2c(F)cccc2ncn1)C
• Canonical SMILES: Cn1nc(c(c1)C(Nc1ncnc2c1c(F)ccc2)C)C
• InChI: InChI=1S/C15H16FN5/c1-9(11-7-21(3)20-10(11)2)19-15-14-12(16)5-4-6-13(14)17-8-18-15/h4-9H,1-3H3,(H,17,18,19)
• InChIKey: NVMHJEMRAIVLQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-5-fluoroquinazolin-4-amine
• IUPAC Traditional name: N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-5-fluoroquinazolin-4-amine
• Synonyms: N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-5-fluoroquinazolin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.291697
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2899725
• LogD (pH = 7.4): 2.3346777
• Log P: 2.3352785
• Molar Refractivity: 92.0505 cm^3
• Polarizability: 30.441229 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.1
• LOG S: -3.79
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 3