[(3S,4S)-4-(hydroxymethyl)-1-[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]methanol

• ChemBase ID: 690484
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: c1(nc(nc2c1CNC2)c1cnccc1)N1C[C@H]([C@@H](C1)CO)CO
• Canonical SMILES: OC[C@@H]1CN(C[C@H]1CO)c1nc(nc2c1CNC2)c1cccnc1
• InChI: InChI=1S/C17H21N5O2/c23-9-12-7-22(8-13(12)10-24)17-14-5-19-6-15(14)20-16(21-17)11-2-1-3-18-4-11/h1-4,12-13,19,23-24H,5-10H2/t12-,13-/m0/s1
• InChIKey: UPQSAFVCQOGIAU-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S,4S)-4-(hydroxymethyl)-1-[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3S,4S)-4-(hydroxymethyl)-1-[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]methanol
• Synonyms: {(3S*,4S*)-1-[2-(3-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3,4-pyrrolidinediyl}dimethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.114582
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.278692
• LogD (pH = 7.4): -0.58931875
• Log P: -0.15184864
• Molar Refractivity: 102.143 cm^3
• Polarizability: 35.092705 Å^3
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -2.25
• LOG S: 0.48
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 4