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

• ChemBase ID: 506667
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: N1(c2nc3c(c(c2)C)ccc(c3)OC)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: COc1ccc2c(c1)nc(cc2C)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C21H24N4O/c1-13-8-19(23-17-9-15(26-5)6-7-16(13)17)25-11-14-10-22-20(21(2,3)4)24-18(14)12-25/h6-10H,11-12H2,1-5H3
• InChIKey: NDJZTPRAHHUHCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9670758
• LogD (pH = 7.4): 5.147372
• Log P: 5.2595253
• Molar Refractivity: 103.8619 cm^3
• Polarizability: 40.41595 Å^3
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.17
• LOG S: -3.59
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 3