N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 571695
• Molecular Formular: C15H15N5O2S
• Molecular Mass: 329.3769
• Monoisotopic Mass: 329.09464575
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCc1nc(nc(c1)O)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCc1cc(O)nc(n1)C
• InChI: InChI=1S/C15H15N5O2S/c1-8-3-4-13(23-8)11-6-12(20-19-11)15(22)16-7-10-5-14(21)18-9(2)17-10/h3-6H,7H2,1-2H3,(H,16,22)(H,19,20)(H,17,18,21)
• InChIKey: YJLFNQNEPWVONP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.987796
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.3395786
• LogD (pH = 7.4): 2.328965
• Log P: 2.3397274
• Molar Refractivity: 87.9819 cm^3
• Polarizability: 33.399097 Å^3
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.35
• LOG S: -2.61
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 4