5-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}-4-methylpyrimidin-2-amine

• ChemBase ID: 462880
• Molecular Formular: C19H23FN4O
• Molecular Mass: 342.4105232
• Monoisotopic Mass: 342.1855896
• SMILES: C(=O)(c1c(nc(nc1)N)C)N1CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)N1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C19H23FN4O/c1-13-16(11-22-19(21)23-13)18(25)24-10-4-5-14(12-24)8-9-15-6-2-3-7-17(15)20/h2-3,6-7,11,14H,4-5,8-10,12H2,1H3,(H2,21,22,23)
• InChIKey: RUAWPPPEQKYHLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}-4-methylpyrimidin-2-amine
• IUPAC Traditional name: 5-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}-4-methylpyrimidin-2-amine
• Synonyms: 5-({3-[2-(2-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-4-methyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.993673
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7079308
• LogD (pH = 7.4): 2.709915
• Log P: 2.7099404
• Molar Refractivity: 96.959 cm^3
• Polarizability: 35.634853 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.52
• LOG S: -3.85
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 4