6-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase ID: 783123
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: N1(C(=O)C2Oc3c(OC2)cccc3)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)C1COc2c(O1)cccc2)C
• InChI: InChI=1S/C19H21N3O3/c1-12(2)7-18-20-8-13-9-22(10-14(13)21-18)19(23)17-11-24-15-5-3-4-6-16(15)25-17/h3-6,8,12,17H,7,9-11H2,1-2H3
• InChIKey: GMRGXZDOOBSPGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC Traditional name: 6-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• Synonyms: 6-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)-2-isobutyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.605226
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3867927
• LogD (pH = 7.4): 2.3868566
• Log P: 2.3868601
• Molar Refractivity: 92.1711 cm^3
• Polarizability: 35.74097 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.62
• LOG S: -3.06
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 3