1-{2-[2-(ethylamino)pyrimidin-5-yl]-7-fluoroquinoline-4-carbonyl}piperidine-3-carbonitrile

• ChemBase ID: 370888
• Molecular Formular: C22H21FN6O
• Molecular Mass: 404.4401432
• Monoisotopic Mass: 404.17608754
• SMILES: c1(C(=O)N2CC(C#N)CCC2)c2c(nc(c1)c1cnc(nc1)NCC)cc(cc2)F
• Canonical SMILES: CCNc1ncc(cn1)c1nc2cc(F)ccc2c(c1)C(=O)N1CCCC(C1)C#N
• InChI: InChI=1S/C22H21FN6O/c1-2-25-22-26-11-15(12-27-22)19-9-18(17-6-5-16(23)8-20(17)28-19)21(30)29-7-3-4-14(10-24)13-29/h5-6,8-9,11-12,14H,2-4,7,13H2,1H3,(H,25,26,27)
• InChIKey: COHSWLZURIEMSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(ethylamino)pyrimidin-5-yl]-7-fluoroquinoline-4-carbonyl}piperidine-3-carbonitrile
• IUPAC Traditional name: 1-{2-[2-(ethylamino)pyrimidin-5-yl]-7-fluoroquinoline-4-carbonyl}piperidine-3-carbonitrile
• Synonyms: 1-({2-[2-(ethylamino)pyrimidin-5-yl]-7-fluoroquinolin-4-yl}carbonyl)piperidine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.733882
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4760394
• LogD (pH = 7.4): 2.4764934
• Log P: 2.4764993
• Molar Refractivity: 112.5916 cm^3
• Polarizability: 43.574787 Å^3
• Polar Surface Area: 94.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.54
• LOG S: -4.58
• Polar Surface Area: 94.8 Å^2
• Rotatable Bonds: 4