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

• ChemBase ID: 490206
• Molecular Formular: C18H22N6
• Molecular Mass: 322.40748
• Monoisotopic Mass: 322.19059473
• SMILES: c12c(c(nc(n1)C)NCCN1Cc3c(CC1)cccc3)cnn2C
• Canonical SMILES: Cc1nc(NCCN2CCc3c(C2)cccc3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H22N6/c1-13-21-17(16-11-20-23(2)18(16)22-13)19-8-10-24-9-7-14-5-3-4-6-15(14)12-24/h3-6,11H,7-10,12H2,1-2H3,(H,19,21,22)
• InChIKey: DIKCEGZGEHTSOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-dimethyl-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)ethyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.695747
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.40458152
• LogD (pH = 7.4): 1.3870503
• Log P: 2.288231
• Molar Refractivity: 108.979 cm^3
• Polarizability: 36.375618 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: 2.19
• LOG S: -2.41
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 4