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

• ChemBase ID: 611196
• Molecular Formular: C17H20N6
• Molecular Mass: 308.3809
• Monoisotopic Mass: 308.17494467
• SMILES: c1(n2c(nn1)cccc2)C1CN(Cc2c(nccc2)N)CCC1
• Canonical SMILES: Nc1ncccc1CN1CCCC(C1)c1nnc2n1cccc2
• InChI: InChI=1S/C17H20N6/c18-16-13(5-3-8-19-16)11-22-9-4-6-14(12-22)17-21-20-15-7-1-2-10-23(15)17/h1-3,5,7-8,10,14H,4,6,9,11-12H2,(H2,18,19)
• InChIKey: ZLEGNNIWDCBHTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]pyridin-2-amine
• IUPAC Traditional name: 3-[(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]pyridin-2-amine
• Synonyms: 3-[(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpiperidin-1-yl)methyl]pyridin-2-amine

CALCULATED PROPERTIES

JChem

• Log P: 0.837028
• Molar Refractivity: 93.6352 cm^3
• Polarizability: 34.00439 Å^3
• Polar Surface Area: 72.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0441697
• LogD (pH = 7.4): -0.24018733

供应商提供(Chembridge)

• Log P: 1.46
• LOG S: -1.69
• Polar Surface Area: 72.34 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1