4-hydroxy-N-[(1R,2S)-2-phenylcyclopropyl]-2-[(phenylsulfanyl)methyl]pyrimidine-5-carboxamide

• ChemBase ID: 392107
• Molecular Formular: C21H19N3O2S
• Molecular Mass: 377.45946
• Monoisotopic Mass: 377.11979786
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)NC(=O)c1c(nc(nc1)CSc1ccccc1)O
• Canonical SMILES: Oc1nc(CSc2ccccc2)ncc1C(=O)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C21H19N3O2S/c25-20(23-18-11-16(18)14-7-3-1-4-8-14)17-12-22-19(24-21(17)26)13-27-15-9-5-2-6-10-15/h1-10,12,16,18H,11,13H2,(H,23,25)(H,22,24,26)/t16-,18+/m0/s1
• InChIKey: QWXRIUHBPXPNLV-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-[(1R,2S)-2-phenylcyclopropyl]-2-[(phenylsulfanyl)methyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-[(1R,2S)-2-phenylcyclopropyl]-2-[(phenylsulfanyl)methyl]pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-N-[(1R*,2S*)-2-phenylcyclopropyl]-2-[(phenylthio)methyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.623121
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.5363564
• LogD (pH = 7.4): 4.536108
• Log P: 4.53636
• Molar Refractivity: 107.7994 cm^3
• Polarizability: 40.85101 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.48
• LOG S: -4.92
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 6