N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-9H-purin-6-amine

• ChemBase ID: 412829
• Molecular Formular: C16H18N6
• Molecular Mass: 294.35432
• Monoisotopic Mass: 294.15929461
• SMILES: c12c([nH]cn1)ncnc2NCC1N(Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1CNc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C16H18N6/c1-22-8-12-5-3-2-4-11(12)6-13(22)7-17-15-14-16(19-9-18-14)21-10-20-15/h2-5,9-10,13H,6-8H2,1H3,(H2,17,18,19,20,21)
• InChIKey: GBEXVQBTQQUTKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-9H-purin-6-amine
• IUPAC Traditional name: N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-9H-purin-6-amine
• Synonyms: N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-9H-purin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.879427
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0879984
• LogD (pH = 7.4): 0.7087425
• Log P: 1.4934287
• Molar Refractivity: 87.7042 cm^3
• Polarizability: 32.858997 Å^3
• Polar Surface Area: 69.73 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: 2.76
• LOG S: -2.7
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 3