1,3-dimethyl-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 721540
• Molecular Formular: C20H24N8
• Molecular Mass: 376.45816
• Monoisotopic Mass: 376.21239281
• SMILES: c12c(c(nc(n1)c1ncccc1)NC(c1n(ccn1)C)C(C)C)c(nn2C)C
• Canonical SMILES: CC(C(c1nccn1C)Nc1nc(nc2c1c(C)nn2C)c1ccccn1)C
• InChI: InChI=1S/C20H24N8/c1-12(2)16(20-22-10-11-27(20)4)23-18-15-13(3)26-28(5)19(15)25-17(24-18)14-8-6-7-9-21-14/h6-12,16H,1-5H3,(H,23,24,25)
• InChIKey: VRVLGOSDODPXEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 1,3-dimethyl-N-[2-methyl-1-(1-methylimidazol-2-yl)propyl]-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 1,3-dimethyl-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-6-(2-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8352
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5703828
• LogD (pH = 7.4): 3.082319
• Log P: 3.0975413
• Molar Refractivity: 131.1676 cm^3
• Polarizability: 41.77355 Å^3
• Polar Surface Area: 86.34 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: 1.15
• LOG S: -2.93
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 5