1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethan-1-one

• ChemBase ID: 778493
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: N1(C(=O)C(N2CCOCC2)c2cnccc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)C(c1cccnc1)N1CCOCC1)C
• InChI: InChI=1S/C21H27N5O2/c1-15(2)10-19-23-12-17-13-26(14-18(17)24-19)21(27)20(16-4-3-5-22-11-16)25-6-8-28-9-7-25/h3-5,11-12,15,20H,6-10,13-14H2,1-2H3
• InChIKey: SOGGECNBJSCJFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethanone
• Synonyms: 2-isobutyl-6-[morpholin-4-yl(pyridin-3-yl)acetyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.2650787
• LogD (pH = 7.4): 1.3568779
• Log P: 1.3581762
• Molar Refractivity: 106.674 cm^3
• Polarizability: 41.21865 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.48
• LOG S: -1.09
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 5