6-(pyrrolidin-1-yl)-N4-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)pyrimidine-2,4-diamine

• ChemBase ID: 783702
• Molecular Formular: C17H22N8
• Molecular Mass: 338.41018
• Monoisotopic Mass: 338.19674274
• SMILES: n12c(nnc1CCCNc1nc(nc(c1)N1CCCC1)N)cccc2
• Canonical SMILES: Nc1nc(NCCCc2nnc3n2cccc3)cc(n1)N1CCCC1
• InChI: InChI=1S/C17H22N8/c18-17-20-13(12-16(21-17)24-9-3-4-10-24)19-8-5-7-15-23-22-14-6-1-2-11-25(14)15/h1-2,6,11-12H,3-5,7-10H2,(H3,18,19,20,21)
• InChIKey: PKGRGMAYESQDER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(pyrrolidin-1-yl)-N4-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-(pyrrolidin-1-yl)-N4-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)pyrimidine-2,4-diamine
• Synonyms: 6-pyrrolidin-1-yl-N~4~-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.056522
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.18349178
• LogD (pH = 7.4): 1.0734001
• Log P: 1.2242955
• Molar Refractivity: 103.6477 cm^3
• Polarizability: 35.71748 Å^3
• Polar Surface Area: 97.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.09
• LOG S: -3.45
• Polar Surface Area: 97.26 Å^2
• Rotatable Bonds: 6