N-ethyl-5-[7-fluoro-4-(piperidine-1-carbonyl)quinolin-2-yl]pyrimidin-2-amine

• ChemBase ID: 582110
• Molecular Formular: C21H22FN5O
• Molecular Mass: 379.4306832
• Monoisotopic Mass: 379.18083857
• SMILES: c1(C(=O)N2CCCCC2)c2c(nc(c1)c1cnc(nc1)NCC)cc(cc2)F
• Canonical SMILES: CCNc1ncc(cn1)c1nc2cc(F)ccc2c(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C21H22FN5O/c1-2-23-21-24-12-14(13-25-21)18-11-17(20(28)27-8-4-3-5-9-27)16-7-6-15(22)10-19(16)26-18/h6-7,10-13H,2-5,8-9H2,1H3,(H,23,24,25)
• InChIKey: UBHHDZQDFHNNQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5-[7-fluoro-4-(piperidine-1-carbonyl)quinolin-2-yl]pyrimidin-2-amine
• IUPAC Traditional name: N-ethyl-5-[7-fluoro-4-(piperidine-1-carbonyl)quinolin-2-yl]pyrimidin-2-amine
• Synonyms: N-ethyl-5-[7-fluoro-4-(piperidin-1-ylcarbonyl)quinolin-2-yl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.733885
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0394385
• LogD (pH = 7.4): 3.0398927
• Log P: 3.0398984
• Molar Refractivity: 107.5264 cm^3
• Polarizability: 41.89215 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.32
• LOG S: -4.8
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 4