4-(6-fluoroquinolin-8-yl)-5H,6H,7H-cyclopenta[d]pyrimidin-2-amine

• ChemBase ID: 468595
• Molecular Formular: C16H13FN4
• Molecular Mass: 280.2996232
• Monoisotopic Mass: 280.11242466
• SMILES: c1(c2c3c(cc(c2)F)cccn3)nc(nc2c1CCC2)N
• Canonical SMILES: Fc1cc2cccnc2c(c1)c1nc(N)nc2c1CCC2
• InChI: InChI=1S/C16H13FN4/c17-10-7-9-3-2-6-19-14(9)12(8-10)15-11-4-1-5-13(11)20-16(18)21-15/h2-3,6-8H,1,4-5H2,(H2,18,20,21)
• InChIKey: IYJZPSAIXDDZON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-fluoroquinolin-8-yl)-5H,6H,7H-cyclopenta[d]pyrimidin-2-amine
• IUPAC Traditional name: 4-(6-fluoroquinolin-8-yl)-5H,6H,7H-cyclopenta[d]pyrimidin-2-amine
• Synonyms: 4-(6-fluoroquinolin-8-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.337786
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.105857
• LogD (pH = 7.4): 3.1145177
• Log P: 3.1146293
• Molar Refractivity: 78.728 cm^3
• Polarizability: 31.55003 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.96
• LOG S: -2.92
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 1