1-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2,2,3-trimethylbut-3-en-1-one

• ChemBase ID: 352378
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: N1(C(=O)C(C(=C)C)(C)C)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)C(=O)C(C(=C)C)(C)C
• InChI: InChI=1S/C21H25N3O2/c1-14(2)21(3,4)20(25)24-12-16-11-22-19(23-18(16)13-24)10-15-6-8-17(26-5)9-7-15/h6-9,11H,1,10,12-13H2,2-5H3
• InChIKey: LWSDBJIZVZAJDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2,2,3-trimethylbut-3-en-1-one
• IUPAC Traditional name: 1-{2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2,2,3-trimethylbut-3-en-1-one
• Synonyms: 2-(4-methoxybenzyl)-6-(2,2,3-trimethylbut-3-enoyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4988835
• LogD (pH = 7.4): 3.498899
• Log P: 3.4988992
• Molar Refractivity: 102.0076 cm^3
• Polarizability: 39.21602 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.64
• LOG S: -4.02
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 5