N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-7-fluoroquinazolin-4-amine

• ChemBase ID: 863281
• Molecular Formular: C14H14FN5S
• Molecular Mass: 303.3578632
• Monoisotopic Mass: 303.09539469
• SMILES: n1c(scc1CCCNc1c2c(ncn1)cc(cc2)F)N
• Canonical SMILES: Fc1ccc2c(c1)ncnc2NCCCc1csc(n1)N
• InChI: InChI=1S/C14H14FN5S/c15-9-3-4-11-12(6-9)18-8-19-13(11)17-5-1-2-10-7-21-14(16)20-10/h3-4,6-8H,1-2,5H2,(H2,16,20)(H,17,18,19)
• InChIKey: GBYQTXKZSDAIKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-7-fluoroquinazolin-4-amine
• IUPAC Traditional name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-7-fluoroquinazolin-4-amine
• Synonyms: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-7-fluoroquinazolin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.95753
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3550565
• LogD (pH = 7.4): 2.4790018
• Log P: 2.480736
• Molar Refractivity: 82.4511 cm^3
• Polarizability: 30.797642 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.07
• LOG S: -4.38
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 5