1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-ethylbutan-1-one

• ChemBase ID: 570649
• Molecular Formular: C16H25N3O
• Molecular Mass: 275.3892
• Monoisotopic Mass: 275.19976244
• SMILES: N1(C(=O)C(CC)CC)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CCC(C(=O)N1Cc2c(C1)nc(nc2)C(C)(C)C)CC
• InChI: InChI=1S/C16H25N3O/c1-6-11(7-2)14(20)19-9-12-8-17-15(16(3,4)5)18-13(12)10-19/h8,11H,6-7,9-10H2,1-5H3
• InChIKey: KZIMEMJXPQSVMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-ethylbutan-1-one
• IUPAC Traditional name: 1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-ethylbutan-1-one
• Synonyms: 2-tert-butyl-6-(2-ethylbutanoyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.518098
• LogD (pH = 7.4): 3.5181336
• Log P: 3.518134
• Molar Refractivity: 80.2988 cm^3
• Polarizability: 31.030329 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.02
• LOG S: -2.93
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4