(3S,4S)-1-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase ID: 536369
• Molecular Formular: C20H25N7O
• Molecular Mass: 379.4588
• Monoisotopic Mass: 379.21205846
• SMILES: c1(c2c(nc(n1)c1ncccc1)n(nc2C)C)N1C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCC1)c1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C20H25N7O/c1-13-17-19(25(2)24-13)22-18(14-7-3-4-8-21-14)23-20(17)27-11-15(16(28)12-27)26-9-5-6-10-26/h3-4,7-8,15-16,28H,5-6,9-12H2,1-2H3/t15-,16-/m0/s1
• InChIKey: XEDGISMBQQWJDA-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[1,3-dimethyl-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• Synonyms: (3'S*,4'S*)-1'-[1,3-dimethyl-6-(2-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,3'-bipyrrolidin-4'-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.168198
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.2398828
• LogD (pH = 7.4): 0.42997265
• Log P: 2.0047312
• Molar Refractivity: 129.3456 cm^3
• Polarizability: 41.660316 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.12
• LOG S: -2.37
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 3