2-(pyridin-3-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 372203
• Molecular Formular: C15H16N8S
• Molecular Mass: 340.40614
• Monoisotopic Mass: 340.12186355
• SMILES: n1c(nc2c(c1NCCSc1[nH]nnc1)CNC2)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1nc(NCCSc2cnn[nH]2)c2c(n1)CNC2
• InChI: InChI=1S/C15H16N8S/c1-2-10(6-16-3-1)14-20-12-8-17-7-11(12)15(21-14)18-4-5-24-13-9-19-23-22-13/h1-3,6,9,17H,4-5,7-8H2,(H,18,20,21)(H,19,22,23)
• InChIKey: BLFUXBCFCBDMCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 2-(pyridin-3-yl)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• Synonyms: 2-pyridin-3-yl-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.303116
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.3719404
• LogD (pH = 7.4): 0.10522213
• Log P: 0.06640455
• Molar Refractivity: 106.113 cm^3
• Polarizability: 35.80177 Å^3
• Polar Surface Area: 104.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.29
• LOG S: -1.74
• Polar Surface Area: 104.3 Å^2
• Rotatable Bonds: 6