N-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]-1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 460008
• Molecular Formular: C15H21N5
• Molecular Mass: 271.36074
• Monoisotopic Mass: 271.1796957
• SMILES: c12c(c(nc(n2)C)N[C@H]2[C@@H]3C[C@H](C2)CC3)c(nn1C)C
• Canonical SMILES: Cc1nc(N[C@@H]2C[C@H]3C[C@@H]2CC3)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C15H21N5/c1-8-13-14(16-9(2)17-15(13)20(3)19-8)18-12-7-10-4-5-11(12)6-10/h10-12H,4-7H2,1-3H3,(H,16,17,18)/t10-,11+,12-/m1/s1
• InChIKey: NXMYDKKIAMDQTB-GRYCIOLGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]-1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]-1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-[(1S*,2R*,4R*)-bicyclo[2.2.1]hept-2-yl]-1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.382887
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.078362
• LogD (pH = 7.4): 2.2228289
• Log P: 2.2250226
• Molar Refractivity: 91.2604 cm^3
• Polarizability: 30.046501 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.68
• LOG S: -3.47
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 2