6-ethyl-N-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(piperidin-1-yl)pyrimidin-4-amine

• ChemBase ID: 381018
• Molecular Formular: C16H25N7
• Molecular Mass: 315.4166
• Monoisotopic Mass: 315.21714384
• SMILES: c1(nc(cc(n1)CC)NCCc1n(cnn1)C)N1CCCCC1
• Canonical SMILES: CCc1cc(NCCc2nncn2C)nc(n1)N1CCCCC1
• InChI: InChI=1S/C16H25N7/c1-3-13-11-14(17-8-7-15-21-18-12-22(15)2)20-16(19-13)23-9-5-4-6-10-23/h11-12H,3-10H2,1-2H3,(H,17,19,20)
• InChIKey: RIWNJZUWNOIOCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-N-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(piperidin-1-yl)pyrimidin-4-amine
• IUPAC Traditional name: 6-ethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-(piperidin-1-yl)pyrimidin-4-amine
• Synonyms: 6-ethyl-N-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-piperidin-1-ylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.052643463
• LogD (pH = 7.4): 1.3641217
• Log P: 1.7654798
• Molar Refractivity: 95.6713 cm^3
• Polarizability: 33.803772 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.12
• LOG S: -3.31
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 6