2,6-dimethyl-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]pyrimidine-4-carboxamide

• ChemBase ID: 387928
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: C(=O)(c1nc(nc(c1)C)C)NC(CCn1ncnc1)c1ccccc1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)NC(c1ccccc1)CCn1ncnc1
• InChI: InChI=1S/C18H20N6O/c1-13-10-17(22-14(2)21-13)18(25)23-16(15-6-4-3-5-7-15)8-9-24-12-19-11-20-24/h3-7,10-12,16H,8-9H2,1-2H3,(H,23,25)
• InChIKey: JMSQSYQHIKRSIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]pyrimidine-4-carboxamide
• IUPAC Traditional name: 2,6-dimethyl-N-[1-phenyl-3-(1,2,4-triazol-1-yl)propyl]pyrimidine-4-carboxamide
• Synonyms: 2,6-dimethyl-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]pyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.192418
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3966403
• LogD (pH = 7.4): 1.396996
• Log P: 1.3970006
• Molar Refractivity: 106.856 cm^3
• Polarizability: 35.553093 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.46
• LOG S: -3.76
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 6