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

• ChemBase ID: 321450
• Molecular Formular: C15H20N6O2
• Molecular Mass: 316.3583
• Monoisotopic Mass: 316.16477391
• SMILES: c1(nc(nc(n1)OC)OC)N1Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: COc1nc(OC)nc(n1)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C15H20N6O2/c1-15(2,3)11-16-6-9-7-21(8-10(9)17-11)12-18-13(22-4)20-14(19-12)23-5/h6H,7-8H2,1-5H3
• InChIKey: IVCMCPXBXRVNOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 3.444562
• LogD (pH = 7.4): 3.4446378
• Log P: 3.4446387
• Molar Refractivity: 87.3507 cm^3
• Polarizability: 31.937164 Å^3
• Polar Surface Area: 86.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -0.23
• LOG S: -2.62
• Polar Surface Area: 86.15 Å^2
• Rotatable Bonds: 4