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

• ChemBase ID: 694061
• Molecular Formular: C13H19N7
• Molecular Mass: 273.33686
• Monoisotopic Mass: 273.17019364
• SMILES: n1nccn1CCNc1cc(N2CCCCC2)ncn1
• Canonical SMILES: C1CCN(CC1)c1ncnc(c1)NCCn1ccnn1
• InChI: InChI=1S/C13H19N7/c1-2-6-19(7-3-1)13-10-12(15-11-16-13)14-4-8-20-9-5-17-18-20/h5,9-11H,1-4,6-8H2,(H,14,15,16)
• InChIKey: OSUDUVKGGRHCSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.65752
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.09309915
• LogD (pH = 7.4): 1.3602856
• Log P: 1.5185437
• Molar Refractivity: 91.4631 cm^3
• Polarizability: 28.440027 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.1
• LOG S: -2.99
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 5