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

• ChemBase ID: 568380
• Molecular Formular: C17H16Cl2N6O2
• Molecular Mass: 407.25394
• Monoisotopic Mass: 406.07117914
• SMILES: c1(c(nc(nc1)Cc1c(Cl)cccc1Cl)O)C(=O)NCCCn1ncnc1
• Canonical SMILES: O=C(c1cnc(nc1O)Cc1c(Cl)cccc1Cl)NCCCn1cncn1
• InChI: InChI=1S/C17H16Cl2N6O2/c18-13-3-1-4-14(19)11(13)7-15-22-8-12(17(27)24-15)16(26)21-5-2-6-25-10-20-9-23-25/h1,3-4,8-10H,2,5-7H2,(H,21,26)(H,22,24,27)
• InChIKey: HLJQVFWEUFUAHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.863091
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.953775
• LogD (pH = 7.4): 2.953878
• Log P: 2.9540265
• Molar Refractivity: 114.9796 cm^3
• Polarizability: 38.277218 Å^3
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.85
• LOG S: -3.75
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 7