N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N,1-dimethyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 752181
• Molecular Formular: C19H20N8
• Molecular Mass: 360.4157
• Monoisotopic Mass: 360.18109268
• SMILES: c12c(nc(nc1N(Cc1n[nH]c3c1CCC3)C)c1cnccc1)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)c1cccnc1)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H20N8/c1-26(11-16-13-6-3-7-15(13)24-25-16)18-14-10-21-27(2)19(14)23-17(22-18)12-5-4-8-20-9-12/h4-5,8-10H,3,6-7,11H2,1-2H3,(H,24,25)
• InChIKey: BPIBCSVPKSOAOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N,1-dimethyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N,1-dimethyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N,1-dimethyl-6-(3-pyridinyl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.416094
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.637358
• LogD (pH = 7.4): 2.655955
• Log P: 2.656197
• Molar Refractivity: 126.5928 cm^3
• Polarizability: 39.190945 Å^3
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.96
• LOG S: -3.5
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 4