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

• ChemBase ID: 530782
• Molecular Formular: C19H22N6
• Molecular Mass: 334.41818
• Monoisotopic Mass: 334.19059473
• SMILES: c12c(c(nc(n1)c1ccncc1)N[C@H]1[C@H]3C[C@@H](C1)CC3)c(nn2C)C
• Canonical SMILES: Cc1nn(c2c1c(N[C@@H]1C[C@@H]3C[C@H]1CC3)nc(n2)c1ccncc1)C
• InChI: InChI=1S/C19H22N6/c1-11-16-18(21-15-10-12-3-4-14(15)9-12)22-17(13-5-7-20-8-6-13)23-19(16)25(2)24-11/h5-8,12,14-15H,3-4,9-10H2,1-2H3,(H,21,22,23)/t12-,14+,15+/m0/s1
• InChIKey: OBDSKYHDHIUVFT-NWANDNLSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.114658
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8324344
• LogD (pH = 7.4): 2.8345675
• Log P: 2.834595
• Molar Refractivity: 119.8902 cm^3
• Polarizability: 37.667713 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.3
• LOG S: -3.6
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 3