1,6-dimethyl-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 358859
• Molecular Formular: C17H19N7
• Molecular Mass: 321.37966
• Monoisotopic Mass: 321.17019364
• SMILES: c12c(c(nc(n1)C)NC(c1nc3c([nH]1)ccc(c3)C)C)cnn2C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)C(Nc1nc(C)nc2c1cnn2C)C
• InChI: InChI=1S/C17H19N7/c1-9-5-6-13-14(7-9)23-15(22-13)10(2)19-16-12-8-18-24(4)17(12)21-11(3)20-16/h5-8,10H,1-4H3,(H,22,23)(H,19,20,21)
• InChIKey: KBGBARXMFCURTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-dimethyl-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 1,6-dimethyl-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 1,6-dimethyl-N-[1-(5-methyl-1H-benzimidazol-2-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.673919
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3504608
• LogD (pH = 7.4): 2.7655404
• Log P: 2.7726488
• Molar Refractivity: 105.4229 cm^3
• Polarizability: 36.21247 Å^3
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.1
• LOG S: -4.45
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 3