2-(piperidin-1-yl)-5-[1-(pyridin-2-ylmethyl)-1H-1,2,3-triazol-4-yl]pyrimidine

• ChemBase ID: 318435
• Molecular Formular: C17H19N7
• Molecular Mass: 321.37966
• Monoisotopic Mass: 321.17019364
• SMILES: c1(nnn(c1)Cc1ncccc1)c1cnc(nc1)N1CCCCC1
• Canonical SMILES: C1CCN(CC1)c1ncc(cn1)c1nnn(c1)Cc1ccccn1
• InChI: InChI=1S/C17H19N7/c1-4-8-23(9-5-1)17-19-10-14(11-20-17)16-13-24(22-21-16)12-15-6-2-3-7-18-15/h2-3,6-7,10-11,13H,1,4-5,8-9,12H2
• InChIKey: YUFRMNAYRLBSMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-yl)-5-[1-(pyridin-2-ylmethyl)-1H-1,2,3-triazol-4-yl]pyrimidine
• IUPAC Traditional name: 2-(piperidin-1-yl)-5-[1-(pyridin-2-ylmethyl)-1,2,3-triazol-4-yl]pyrimidine
• Synonyms: 2-piperidin-1-yl-5-[1-(pyridin-2-ylmethyl)-1H-1,2,3-triazol-4-yl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.3054655
• LogD (pH = 7.4): 2.3545976
• Log P: 2.355264
• Molar Refractivity: 103.197 cm^3
• Polarizability: 35.502434 Å^3
• Polar Surface Area: 72.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.71
• LOG S: -1.7
• Polar Surface Area: 72.62 Å^2
• Rotatable Bonds: 4