N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

• ChemBase ID: 668127
• Molecular Formular: C18H21FN4O2
• Molecular Mass: 344.3833432
• Monoisotopic Mass: 344.16485415
• SMILES: c1(c(nc(nc1)C)O)C(=O)NCC(N1CCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(N1CCCC1)CNC(=O)c1cnc(nc1O)C
• InChI: InChI=1S/C18H21FN4O2/c1-12-20-10-15(18(25)22-12)17(24)21-11-16(23-8-2-3-9-23)13-4-6-14(19)7-5-13/h4-7,10,16H,2-3,8-9,11H2,1H3,(H,21,24)(H,20,22,25)
• InChIKey: BAIGYFKHLNWGQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide
• Synonyms: N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.95451534
• LogD (pH = 7.4): 2.560438
• Log P: 2.8743699
• Molar Refractivity: 93.6755 cm^3
• Polarizability: 34.885994 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.949131

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.12
• LOG S: -2.67
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5