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

• ChemBase ID: 520791
• Molecular Formular: C16H25N7
• Molecular Mass: 315.4166
• Monoisotopic Mass: 315.21714384
• SMILES: n1(c(nnc1)CCNc1nc(nc(c1)C1CNCCC1)C)CC
• Canonical SMILES: CCn1cnnc1CCNc1cc(nc(n1)C)C1CCCNC1
• InChI: InChI=1S/C16H25N7/c1-3-23-11-19-22-16(23)6-8-18-15-9-14(20-12(2)21-15)13-5-4-7-17-10-13/h9,11,13,17H,3-8,10H2,1-2H3,(H,18,20,21)
• InChIKey: RMINHJILTRDNMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.9626505
• LogD (pH = 7.4): -1.7694964
• Log P: 0.50151604
• Molar Refractivity: 94.1784 cm^3
• Polarizability: 34.108532 Å^3
• Polar Surface Area: 80.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.86
• LOG S: -1.23
• Polar Surface Area: 80.55 Å^2
• Rotatable Bonds: 6