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

• ChemBase ID: 744562
• Molecular Formular: C16H15N5O2
• Molecular Mass: 309.3226
• Monoisotopic Mass: 309.12257475
• SMILES: n1c(c(C(=O)NCc2cn(nc2)C)cnc1c1ccccc1)O
• Canonical SMILES: Cn1ncc(c1)CNC(=O)c1cnc(nc1O)c1ccccc1
• InChI: InChI=1S/C16H15N5O2/c1-21-10-11(8-19-21)7-18-15(22)13-9-17-14(20-16(13)23)12-5-3-2-4-6-12/h2-6,8-10H,7H2,1H3,(H,18,22)(H,17,20,23)
• InChIKey: JZGVNPYNVFIHGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 2.476814
• Molar Refractivity: 107.9189 cm^3
• Polarizability: 32.270443 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.786282
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4767299
• LogD (pH = 7.4): 2.47664

供应商提供(Chembridge)

• Log P: 1.33
• LOG S: -2.59
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2