2-(1-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)-4-methyl-1H-1,3-benzodiazole

• ChemBase ID: 477728
• Molecular Formular: C20H23N7
• Molecular Mass: 361.44352
• Monoisotopic Mass: 361.20149377
• SMILES: c12c(n(nc1C)C)ncnc2N1CCC(c2nc3c([nH]2)cccc3C)CC1
• Canonical SMILES: Cc1nn(c2c1c(ncn2)N1CCC(CC1)c1nc2c([nH]1)cccc2C)C
• InChI: InChI=1S/C20H23N7/c1-12-5-4-6-15-17(12)24-18(23-15)14-7-9-27(10-8-14)20-16-13(2)25-26(3)19(16)21-11-22-20/h4-6,11,14H,7-10H2,1-3H3,(H,23,24)
• InChIKey: FCEVJWNJGSXMDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)-4-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(1-{1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)-4-methyl-1H-1,3-benzodiazole
• Synonyms: 1,3-dimethyl-4-[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.866333
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3351487
• LogD (pH = 7.4): 2.8298779
• Log P: 2.8902535
• Molar Refractivity: 117.4282 cm^3
• Polarizability: 40.932755 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.44
• LOG S: -6.57
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 2