6-(3,5-dichloro-2-methoxybenzoyl)-2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase ID: 818499
• Molecular Formular: C16H15Cl2N3O2
• Molecular Mass: 352.2152
• Monoisotopic Mass: 351.0541321
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)CC)C2)c(c(cc(c1)Cl)Cl)OC
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1cc(Cl)cc(c1OC)Cl
• InChI: InChI=1S/C16H15Cl2N3O2/c1-3-14-19-6-9-7-21(8-13(9)20-14)16(22)11-4-10(17)5-12(18)15(11)23-2/h4-6H,3,7-8H2,1-2H3
• InChIKey: SLZKTNDCZHSGIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3,5-dichloro-2-methoxybenzoyl)-2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC Traditional name: 6-(3,5-dichloro-2-methoxybenzoyl)-2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine
• Synonyms: 6-(3,5-dichloro-2-methoxybenzoyl)-2-ethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0272913
• LogD (pH = 7.4): 3.0273693
• Log P: 3.0273702
• Molar Refractivity: 89.5632 cm^3
• Polarizability: 33.882748 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.01
• LOG S: -3.48
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 3