N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-hydroxy-2-[(phenylsulfanyl)methyl]pyrimidine-5-carboxamide

• ChemBase ID: 639732
• Molecular Formular: C18H19N5O2S
• Molecular Mass: 369.44076
• Monoisotopic Mass: 369.12594587
• SMILES: c1(c(nc(nc1)CSc1ccccc1)O)C(=O)NCc1c(n(nc1)C)C
• Canonical SMILES: O=C(c1cnc(nc1O)CSc1ccccc1)NCc1cnn(c1C)C
• InChI: InChI=1S/C18H19N5O2S/c1-12-13(9-21-23(12)2)8-20-17(24)15-10-19-16(22-18(15)25)11-26-14-6-4-3-5-7-14/h3-7,9-10H,8,11H2,1-2H3,(H,20,24)(H,19,22,25)
• InChIKey: UHLHBMPXRPGJOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-hydroxy-2-[(phenylsulfanyl)methyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-hydroxy-2-[(phenylsulfanyl)methyl]pyrimidine-5-carboxamide
• Synonyms: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-hydroxy-2-[(phenylthio)methyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 2.1
• LOG S: -3.69
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5

JChem

• LogD (pH = 5.5): 2.7873778
• LogD (pH = 7.4): 2.7873614
• Log P: 2.7876208
• Molar Refractivity: 114.6873 cm^3
• Polarizability: 38.24762 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.615561
• H Acceptors: 5
• H Donor: 2