(3S,4S)-1-{2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}-4-(propan-2-yloxy)pyrrolidin-3-ol

• ChemBase ID: 427941
• Molecular Formular: C14H22N4O2
• Molecular Mass: 278.35008
• Monoisotopic Mass: 278.17427596
• SMILES: c1(N2C[C@@H]([C@H](C2)O)OC(C)C)c2c(nc(n1)C)CNC2
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)c1nc(C)nc2c1CNC2)C
• InChI: InChI=1S/C14H22N4O2/c1-8(2)20-13-7-18(6-12(13)19)14-10-4-15-5-11(10)16-9(3)17-14/h8,12-13,15,19H,4-7H2,1-3H3/t12-,13-/m0/s1
• InChIKey: NNHMZWHBONKTEK-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}-4-(propan-2-yloxy)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-isopropoxy-1-{2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-isopropoxy-1-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.773342
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1828631
• LogD (pH = 7.4): 0.41392973
• Log P: 0.7213883
• Molar Refractivity: 77.2438 cm^3
• Polarizability: 29.405867 Å^3
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.64
• LOG S: 0.56
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 3