N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 677559
• Molecular Formular: C15H17N9S
• Molecular Mass: 355.42078
• Monoisotopic Mass: 355.13276259
• SMILES: c1(n(nnn1)C)SCCNc1nc(nc2c1CNC2)c1ccncc1
• Canonical SMILES: Cn1nnnc1SCCNc1nc(nc2c1CNC2)c1ccncc1
• InChI: InChI=1S/C15H17N9S/c1-24-15(21-22-23-24)25-7-6-18-14-11-8-17-9-12(11)19-13(20-14)10-2-4-16-5-3-10/h2-5,17H,6-9H2,1H3,(H,18,19,20)
• InChIKey: FOVFOKKRSHYTFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-2-(4-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.128202
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.1243628
• LogD (pH = 7.4): 0.56387275
• Log P: 1.0110232
• Molar Refractivity: 121.7652 cm^3
• Polarizability: 36.724796 Å^3
• Polar Surface Area: 106.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.75
• LOG S: -1.45
• Polar Surface Area: 106.33 Å^2
• Rotatable Bonds: 6