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

• ChemBase ID: 865731
• Molecular Formular: C15H19N5O
• Molecular Mass: 285.34426
• Monoisotopic Mass: 285.15896025
• SMILES: N1(c2cc(ncn2)OC)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: COc1ncnc(c1)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C15H19N5O/c1-15(2,3)14-16-6-10-7-20(8-11(10)19-14)12-5-13(21-4)18-9-17-12/h5-6,9H,7-8H2,1-4H3
• InChIKey: GIUUFHWHHNAUFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.1610615
• LogD (pH = 7.4): 3.2173822
• Log P: 3.2181504
• Molar Refractivity: 81.8772 cm^3
• Polarizability: 30.244051 Å^3
• Polar Surface Area: 64.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.23
• LOG S: -2.33
• Polar Surface Area: 64.03 Å^2
• Rotatable Bonds: 3