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

• ChemBase ID: 863446
• Molecular Formular: C17H23N5O2S
• Molecular Mass: 361.46182
• Monoisotopic Mass: 361.157246
• SMILES: n1c(nc2c(c1NCCS(=O)(=O)CC(C)C)CNC2)c1ccncc1
• Canonical SMILES: CC(CS(=O)(=O)CCNc1nc(nc2c1CNC2)c1ccncc1)C
• InChI: InChI=1S/C17H23N5O2S/c1-12(2)11-25(23,24)8-7-20-17-14-9-19-10-15(14)21-16(22-17)13-3-5-18-6-4-13/h3-6,12,19H,7-11H2,1-2H3,(H,20,21,22)
• InChIKey: INIZNBKEABTPIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.0053229
• LogD (pH = 7.4): 0.5917586
• Log P: 0.8976794
• Molar Refractivity: 109.4928 cm^3
• Polarizability: 38.753464 Å^3
• Polar Surface Area: 96.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.63
• LOG S: -0.29
• Polar Surface Area: 96.87 Å^2
• Rotatable Bonds: 7