N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

• ChemBase ID: 455147
• Molecular Formular: C15H20N6O2
• Molecular Mass: 316.3583
• Monoisotopic Mass: 316.16477391
• SMILES: n1(c(nnc1)CNC(=O)c1c(nc(nc1)C)O)C1CCCCC1
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C15H20N6O2/c1-10-16-7-12(15(23)19-10)14(22)17-8-13-20-18-9-21(13)11-5-3-2-4-6-11/h7,9,11H,2-6,8H2,1H3,(H,17,22)(H,16,19,23)
• InChIKey: NCNLQOUIVPEQPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide
• Synonyms: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.935954
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1216351
• LogD (pH = 7.4): 1.1216282
• Log P: 1.1217523
• Molar Refractivity: 86.6377 cm^3
• Polarizability: 31.437223 Å^3
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.79
• LOG S: -2.18
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 4