2-ethyl-N-{[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl}pyrimidine-5-carboxamide

• ChemBase ID: 757329
• Molecular Formular: C20H25FN4O2
• Molecular Mass: 372.4365032
• Monoisotopic Mass: 372.19615428
• SMILES: N1([C@H]([C@H](C[C@H]1CO)CNC(=O)c1cnc(nc1)CC)c1c(F)cccc1)C
• Canonical SMILES: OC[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)CNC(=O)c1cnc(nc1)CC
• InChI: InChI=1S/C20H25FN4O2/c1-3-18-22-10-14(11-23-18)20(27)24-9-13-8-15(12-26)25(2)19(13)16-6-4-5-7-17(16)21/h4-7,10-11,13,15,19,26H,3,8-9,12H2,1-2H3,(H,24,27)/t13-,15+,19-/m1/s1
• InChIKey: DDQGGZSVPWTVFG-FRIZHTMISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-{[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl}pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-ethyl-N-{[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl}pyrimidine-5-carboxamide
• Synonyms: 2-ethyl-N-{[(2R*,3R*,5S*)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methyl-3-pyrrolidinyl]methyl}-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.193031
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8443764
• LogD (pH = 7.4): 0.9268719
• Log P: 1.6067656
• Molar Refractivity: 101.9797 cm^3
• Polarizability: 38.563923 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.44
• LOG S: -3.15
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6