2-tert-butyl-N-(4-methylphenyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

• ChemBase ID: 632978
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: N1(C(=O)Nc2ccc(cc2)C)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: Cc1ccc(cc1)NC(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C18H22N4O/c1-12-5-7-14(8-6-12)20-17(23)22-10-13-9-19-16(18(2,3)4)21-15(13)11-22/h5-9H,10-11H2,1-4H3,(H,20,23)
• InChIKey: YLPUJQZXSNJLHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-N-(4-methylphenyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 2-tert-butyl-N-(4-methylphenyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• Synonyms: 2-tert-butyl-N-(4-methylphenyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.715377
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0033727
• LogD (pH = 7.4): 4.0034084
• Log P: 4.003409
• Molar Refractivity: 92.0684 cm^3
• Polarizability: 34.30489 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.72
• LOG S: -2.93
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 2