(3S)-1-benzyl-N-[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-amine

• ChemBase ID: 704992
• Molecular Formular: C22H23N7
• Molecular Mass: 385.46492
• Monoisotopic Mass: 385.20149377
• SMILES: c12nc(nc(c1cnn2C)N[C@@H]1CN(Cc2ccccc2)CC1)c1cnccc1
• Canonical SMILES: Cn1ncc2c1nc(nc2N[C@H]1CCN(C1)Cc1ccccc1)c1cccnc1
• InChI: InChI=1S/C22H23N7/c1-28-22-19(13-24-28)21(26-20(27-22)17-8-5-10-23-12-17)25-18-9-11-29(15-18)14-16-6-3-2-4-7-16/h2-8,10,12-13,18H,9,11,14-15H2,1H3,(H,25,26,27)/t18-/m0/s1
• InChIKey: JFIZUHDLGUQWJX-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-benzyl-N-[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-amine
• IUPAC Traditional name: (3S)-1-benzyl-N-[1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-amine
• Synonyms: N-[(3S)-1-benzyl-3-pyrrolidinyl]-1-methyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.482292
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.4418268
• LogD (pH = 7.4): 1.2262621
• Log P: 2.8261564
• Molar Refractivity: 136.8658 cm^3
• Polarizability: 44.089504 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.5
• LOG S: -2.28
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 5