N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

• ChemBase ID: 380630
• Molecular Formular: C17H17N5O2
• Molecular Mass: 323.34918
• Monoisotopic Mass: 323.13822481
• SMILES: c1(c(nc(nc1)C)O)C(=O)NCc1cn(nc1)Cc1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C17H17N5O2/c1-12-18-9-15(17(24)21-12)16(23)19-7-14-8-20-22(11-14)10-13-5-3-2-4-6-13/h2-6,8-9,11H,7,10H2,1H3,(H,19,23)(H,18,21,24)
• InChIKey: VNGGIFLJMIOTPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(1-benzylpyrazol-4-yl)methyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide
• Synonyms: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.940264
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3592422
• LogD (pH = 7.4): 2.359193
• Log P: 2.3593154
• Molar Refractivity: 101.7448 cm^3
• Polarizability: 33.364174 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.07
• LOG S: -2.47
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 5