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

• ChemBase ID: 418857
• Molecular Formular: C13H14N6S
• Molecular Mass: 286.35546
• Monoisotopic Mass: 286.10006548
• SMILES: n12c(nnc1CCCC2)CNc1c2c(ncn1)scc2
• Canonical SMILES: C1CCn2c(C1)nnc2CNc1ncnc2c1ccs2
• InChI: InChI=1S/C13H14N6S/c1-2-5-19-10(3-1)17-18-11(19)7-14-12-9-4-6-20-13(9)16-8-15-12/h4,6,8H,1-3,5,7H2,(H,14,15,16)
• InChIKey: CMPFKLDHMWHDAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.989582
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0839397
• LogD (pH = 7.4): 1.0973151
• Log P: 1.0974883
• Molar Refractivity: 80.4666 cm^3
• Polarizability: 29.06821 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.86
• LOG S: -2.03
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 3