N-{[1-(4-fluorophenyl)cyclopentyl]methyl}-4-hydroxy-2-methylpyrimidine-5-carboxamide

• ChemBase ID: 663293
• Molecular Formular: C18H20FN3O2
• Molecular Mass: 329.3687032
• Monoisotopic Mass: 329.15395512
• SMILES: c1(c(nc(nc1)C)O)C(=O)NCC1(c2ccc(cc2)F)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1(CCCC1)CNC(=O)c1cnc(nc1O)C
• InChI: InChI=1S/C18H20FN3O2/c1-12-20-10-15(17(24)22-12)16(23)21-11-18(8-2-3-9-18)13-4-6-14(19)7-5-13/h4-7,10H,2-3,8-9,11H2,1H3,(H,21,23)(H,20,22,24)
• InChIKey: LBWFONDRDNYTIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(4-fluorophenyl)cyclopentyl]methyl}-4-hydroxy-2-methylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-{[1-(4-fluorophenyl)cyclopentyl]methyl}-4-hydroxy-2-methylpyrimidine-5-carboxamide
• Synonyms: N-{[1-(4-fluorophenyl)cyclopentyl]methyl}-4-hydroxy-2-methylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.947156
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8971105
• LogD (pH = 7.4): 3.8969963
• Log P: 3.897116
• Molar Refractivity: 89.4697 cm^3
• Polarizability: 33.358147 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.05
• LOG S: -4.21
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4