3-(2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-5-methyl-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 315474
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: N1(C(=O)CC2C(=O)Nc3c2cc(cc3)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)CC1C(=O)Nc2c1cc(C)cc2
• InChI: InChI=1S/C19H20N4O2/c1-3-17-20-8-12-9-23(10-16(12)21-17)18(24)7-14-13-6-11(2)4-5-15(13)22-19(14)25/h4-6,8,14H,3,7,9-10H2,1-2H3,(H,22,25)
• InChIKey: QDTMAWCPBOJGGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-5-methyl-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-(2-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-5-methyl-1,3-dihydroindol-2-one
• Synonyms: 3-[2-(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-5-methyl-1,3-dihydro-2H-indol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.857071
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8761244
• LogD (pH = 7.4): 1.8762017
• Log P: 1.8762043
• Molar Refractivity: 95.6432 cm^3
• Polarizability: 35.49974 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.82
• LOG S: -2.35
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 3