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

• ChemBase ID: 511897
• Molecular Formular: C18H20N6
• Molecular Mass: 320.3916
• Monoisotopic Mass: 320.17494467
• SMILES: c12nc(nc(c1cnn2C)N[C@H]1[C@@H]2C[C@H](C1)CC2)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2N[C@@H]1C[C@H]2C[C@@H]1CC2)c1ccncc1
• InChI: InChI=1S/C18H20N6/c1-24-18-14(10-20-24)17(21-15-9-11-2-3-13(15)8-11)22-16(23-18)12-4-6-19-7-5-12/h4-7,10-11,13,15H,2-3,8-9H2,1H3,(H,21,22,23)/t11-,13+,15-/m1/s1
• InChIKey: KKWAABQTELZTMI-OSAQELSMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.219395
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6317658
• LogD (pH = 7.4): 2.6338406
• Log P: 2.633867
• Molar Refractivity: 115.2987 cm^3
• Polarizability: 35.905132 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: 1.84
• LOG S: -4.19
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 3