6-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-N,N-dimethylpyrazin-2-amine

• ChemBase ID: 571086
• Molecular Formular: C18H30N8
• Molecular Mass: 358.4844
• Monoisotopic Mass: 358.259343
• SMILES: n1(c(nnc1C1CCN(c2nc(N(C)C)cnc2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1cncc(n1)N(C)C)CN(C)C
• InChI: InChI=1S/C18H30N8/c1-6-26-17(13-23(2)3)21-22-18(26)14-7-9-25(10-8-14)16-12-19-11-15(20-16)24(4)5/h11-12,14H,6-10,13H2,1-5H3
• InChIKey: OBJCZSZMBTYJMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-N,N-dimethylpyrazin-2-amine
• IUPAC Traditional name: 6-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)-N,N-dimethylpyrazin-2-amine
• Synonyms: 6-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-N,N-dimethylpyrazin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.24824966
• LogD (pH = 7.4): 0.7928393
• Log P: 0.8517962
• Molar Refractivity: 108.1513 cm^3
• Polarizability: 39.08513 Å^3
• Polar Surface Area: 66.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.06
• LOG S: -2.56
• Polar Surface Area: 66.21 Å^2
• Rotatable Bonds: 6