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

• ChemBase ID: 424481
• Molecular Formular: C13H17N5O2
• Molecular Mass: 275.30638
• Monoisotopic Mass: 275.13822481
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCc1nc(nc(c1)O)C
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCc1cc(O)nc(n1)C
• InChI: InChI=1S/C13H17N5O2/c1-3-4-9-5-11(18-17-9)13(20)14-7-10-6-12(19)16-8(2)15-10/h5-6H,3-4,7H2,1-2H3,(H,14,20)(H,17,18)(H,15,16,19)
• InChIKey: NDWXKZYDCQWLPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.789064
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2524085
• LogD (pH = 7.4): 1.2508414
• Log P: 1.2525626
• Molar Refractivity: 75.0909 cm^3
• Polarizability: 27.495977 Å^3
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.02
• LOG S: -1.65
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 5