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

• ChemBase ID: 506740
• Molecular Formular: C17H19N7
• Molecular Mass: 321.37966
• Monoisotopic Mass: 321.17019364
• SMILES: c12c(n(nc1C)C)ncnc2N(Cc1nc2c([nH]1)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CN(c1ncnc2c1c(C)nn2C)C
• InChI: InChI=1S/C17H19N7/c1-10-5-6-12-13(7-10)21-14(20-12)8-23(3)16-15-11(2)22-24(4)17(15)19-9-18-16/h5-7,9H,8H2,1-4H3,(H,20,21)
• InChIKey: LNABLFXBTYPZSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.740775
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2785403
• LogD (pH = 7.4): 2.2641091
• Log P: 2.2951262
• Molar Refractivity: 105.1309 cm^3
• Polarizability: 36.2113 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.19
• LOG S: -4.52
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 3