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

• ChemBase ID: 509948
• Molecular Formular: C16H17N7
• Molecular Mass: 307.35308
• Monoisotopic Mass: 307.15454358
• SMILES: c12c(n(nc1C)C)ncnc2N(Cc1nc2c([nH]1)cccc2)C
• Canonical SMILES: CN(c1ncnc2c1c(C)nn2C)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H17N7/c1-10-14-15(17-9-18-16(14)23(3)21-10)22(2)8-13-19-11-6-4-5-7-12(11)20-13/h4-7,9H,8H2,1-3H3,(H,19,20)
• InChIKey: AHJMQUYRJZHKTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 34.447735 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.470438
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.90795237
• LogD (pH = 7.4): 1.7537302
• Log P: 1.7817048
• Molar Refractivity: 100.0897 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 1.73
• LOG S: -4.03