2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyrimidine-5-carboxamide

• ChemBase ID: 556778
• Molecular Formular: C16H14Cl2N6O2
• Molecular Mass: 393.22736
• Monoisotopic Mass: 392.05552908
• SMILES: n1c(n[nH]c1C)CNC(=O)c1c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: O=C(c1cnc(nc1O)Cc1c(Cl)cccc1Cl)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C16H14Cl2N6O2/c1-8-21-14(24-23-8)7-20-15(25)10-6-19-13(22-16(10)26)5-9-11(17)3-2-4-12(9)18/h2-4,6H,5,7H2,1H3,(H,20,25)(H,19,22,26)(H,21,23,24)
• InChIKey: ATZHLRVKWIVRFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyrimidine-5-carboxamide
• Synonyms: 2-(2,6-dichlorobenzyl)-4-hydroxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.038381
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.5724847
• LogD (pH = 7.4): 3.5633435
• Log P: 3.5729432
• Molar Refractivity: 99.3732 cm^3
• Polarizability: 36.37859 Å^3
• Polar Surface Area: 116.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.84
• LOG S: -3.64
• Polar Surface Area: 116.68 Å^2
• Rotatable Bonds: 5