2-(4-fluorophenoxymethyl)-4-hydroxy-N-methyl-N-(1-methylpyrrolidin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 708081
• Molecular Formular: C18H21FN4O3
• Molecular Mass: 360.3827432
• Monoisotopic Mass: 360.15976877
• SMILES: c1(C(=O)N(C2CN(CC2)C)C)c(nc(nc1)COc1ccc(F)cc1)O
• Canonical SMILES: CN1CCC(C1)N(C(=O)c1cnc(nc1O)COc1ccc(cc1)F)C
• InChI: InChI=1S/C18H21FN4O3/c1-22-8-7-13(10-22)23(2)18(25)15-9-20-16(21-17(15)24)11-26-14-5-3-12(19)4-6-14/h3-6,9,13H,7-8,10-11H2,1-2H3,(H,20,21,24)
• InChIKey: FFENWOGXJOXNME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenoxymethyl)-4-hydroxy-N-methyl-N-(1-methylpyrrolidin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(4-fluorophenoxymethyl)-4-hydroxy-N-methyl-N-(1-methylpyrrolidin-3-yl)pyrimidine-5-carboxamide
• Synonyms: 2-[(4-fluorophenoxy)methyl]-4-hydroxy-N-methyl-N-(1-methylpyrrolidin-3-yl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.61
• LOG S: -2.35
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1

JChem

• Molar Refractivity: 95.2771 cm^3
• Polarizability: 35.674377 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.58706
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.05545932
• LogD (pH = 7.4): 1.8017365
• Log P: 2.3967116