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

• ChemBase ID: 697266
• Molecular Formular: C16H16N8
• Molecular Mass: 320.35184
• Monoisotopic Mass: 320.14979255
• SMILES: c12c(nc(nc1N(Cc1ncc[nH]1)C)c1cnccc1)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)c1cccnc1)Cc1ncc[nH]1
• InChI: InChI=1S/C16H16N8/c1-23(10-13-18-6-7-19-13)15-12-9-20-24(2)16(12)22-14(21-15)11-4-3-5-17-8-11/h3-9H,10H2,1-2H3,(H,18,19)
• InChIKey: SBJNTYPCDTUEIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.608426
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.84268314
• LogD (pH = 7.4): 1.4957775
• Log P: 1.5212996
• Molar Refractivity: 112.7967 cm^3
• Polarizability: 34.559742 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: -0.04
• LOG S: -2.81
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 4