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

• ChemBase ID: 671220
• Molecular Formular: C21H28N6
• Molecular Mass: 364.48722
• Monoisotopic Mass: 364.23754493
• SMILES: c12c(c(nc(n2)C)NCC(N2Cc3c(CC2)cccc3)(C)C)c(nn1C)C
• Canonical SMILES: Cc1nc(NCC(N2CCc3c(C2)cccc3)(C)C)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C21H28N6/c1-14-18-19(23-15(2)24-20(18)26(5)25-14)22-13-21(3,4)27-11-10-16-8-6-7-9-17(16)12-27/h6-9H,10-13H2,1-5H3,(H,22,23,24)
• InChIKey: KPCBEGNWKZJEGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,6-trimethyl-N-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-methylpropyl]-1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.23377
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.81419396
• LogD (pH = 7.4): 2.5406883
• Log P: 3.054394
• Molar Refractivity: 122.6275 cm^3
• Polarizability: 41.826263 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.35
• LOG S: -3.71
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 4