4-(pyridin-2-yl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}pyrimidin-2-amine

• ChemBase ID: 612236
• Molecular Formular: C16H17N7
• Molecular Mass: 307.35308
• Monoisotopic Mass: 307.15454358
• SMILES: n12c(nnc1CCCC2)CNc1nc(c2ncccc2)ccn1
• Canonical SMILES: c1ccc(nc1)c1ccnc(n1)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C16H17N7/c1-3-8-17-12(5-1)13-7-9-18-16(20-13)19-11-15-22-21-14-6-2-4-10-23(14)15/h1,3,5,7-9H,2,4,6,10-11H2,(H,18,19,20)
• InChIKey: GSLUNIYDEFUFBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-2-yl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}pyrimidin-2-amine
• IUPAC Traditional name: 4-(pyridin-2-yl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}pyrimidin-2-amine
• Synonyms: 4-(2-pyridinyl)-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.322228
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1370704
• LogD (pH = 7.4): 1.1395513
• Log P: 1.1395835
• Molar Refractivity: 89.0417 cm^3
• Polarizability: 33.582943 Å^3
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.64
• LOG S: -2.83
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 4