5-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1H-1,3-benzodiazole

• ChemBase ID: 490301
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: N1(C(=O)c2cc3nc[nH]c3cc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(c1ccc2c(c1)nc[nH]2)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C18H19N5O/c1-18(2,3)17-19-7-12-8-23(9-15(12)22-17)16(24)11-4-5-13-14(6-11)21-10-20-13/h4-7,10H,8-9H2,1-3H3,(H,20,21)
• InChIKey: JRKZLJDJDGLKHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1H-1,3-benzodiazole
• Synonyms: 6-(1H-benzimidazol-5-ylcarbonyl)-2-tert-butyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.74334
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4224644
• LogD (pH = 7.4): 2.516875
• Log P: 2.518275
• Molar Refractivity: 91.4764 cm^3
• Polarizability: 35.51806 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.05
• LOG S: -2.81
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 2