6-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-7-methyl-4-(3-methylphenyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine

• ChemBase ID: 526330
• Molecular Formular: C21H26N6
• Molecular Mass: 362.47134
• Monoisotopic Mass: 362.22189486
• SMILES: c12c(nc(nc1c1cc(ccc1)C)N)C(N(C2)Cc1[nH]c(nc1C)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)CN1Cc2c(C1C)nc(nc2c1cccc(c1)C)N)C
• InChI: InChI=1S/C21H26N6/c1-5-18-23-13(3)17(24-18)11-27-10-16-19(14(27)4)25-21(22)26-20(16)15-8-6-7-12(2)9-15/h6-9,14H,5,10-11H2,1-4H3,(H,23,24)(H2,22,25,26)
• InChIKey: KVQABBFVQMEPCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-7-methyl-4-(3-methylphenyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• IUPAC Traditional name: 6-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-7-methyl-4-(3-methylphenyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• Synonyms: 6-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-7-methyl-4-(3-methylphenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.457003
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7671257
• LogD (pH = 7.4): 3.1406627
• Log P: 3.2699277
• Molar Refractivity: 109.3471 cm^3
• Polarizability: 42.35427 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.07
• LOG S: -3.45
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4