4-(pyridin-3-yl)-2-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)pyrimidine

• ChemBase ID: 616094
• Molecular Formular: C20H19N7
• Molecular Mass: 357.41176
• Monoisotopic Mass: 357.17019364
• SMILES: n12c(nnc1cccc2)C1CCN(c2nc(c3cnccc3)ccn2)CC1
• Canonical SMILES: c1ccc(cn1)c1ccnc(n1)N1CCC(CC1)c1nnc2n1cccc2
• InChI: InChI=1S/C20H19N7/c1-2-11-27-18(5-1)24-25-19(27)15-7-12-26(13-8-15)20-22-10-6-17(23-20)16-4-3-9-21-14-16/h1-6,9-11,14-15H,7-8,12-13H2
• InChIKey: DEOPWGFTVGFAQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-3-yl)-2-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)pyrimidine
• IUPAC Traditional name: 4-(pyridin-3-yl)-2-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)pyrimidine
• Synonyms: 3-{1-[4-(3-pyridinyl)-2-pyrimidinyl]-4-piperidinyl}[1,2,4]triazolo[4,3-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.8446262
• LogD (pH = 7.4): 1.8702515
• Log P: 1.8705875
• Molar Refractivity: 106.0357 cm^3
• Polarizability: 39.807365 Å^3
• Polar Surface Area: 72.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.89
• LOG S: -4.79
• Polar Surface Area: 72.1 Å^2
• Rotatable Bonds: 3