4-hydroxy-N-[3-(pyridin-2-yl)propyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase ID: 840752
• Molecular Formular: C16H17N7O2
• Molecular Mass: 339.35188
• Monoisotopic Mass: 339.14437282
• SMILES: c1(c(nc(nc1)Cn1ncnc1)O)C(=O)NCCCc1ncccc1
• Canonical SMILES: O=C(c1cnc(nc1O)Cn1cncn1)NCCCc1ccccn1
• InChI: InChI=1S/C16H17N7O2/c24-15(19-7-3-5-12-4-1-2-6-18-12)13-8-20-14(22-16(13)25)9-23-11-17-10-21-23/h1-2,4,6,8,10-11H,3,5,7,9H2,(H,19,24)(H,20,22,25)
• InChIKey: YMSLACDWADXABA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-[3-(pyridin-2-yl)propyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-[3-(pyridin-2-yl)propyl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-N-(3-pyridin-2-ylpropyl)-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.780887
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.90435165
• LogD (pH = 7.4): 0.9514171
• Log P: 0.9522376
• Molar Refractivity: 102.5805 cm^3
• Polarizability: 33.557705 Å^3
• Polar Surface Area: 118.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.39
• LOG S: -1.35
• Polar Surface Area: 118.71 Å^2
• Rotatable Bonds: 7