N-(3-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-oxopropyl)-4-methylbenzamide

• ChemBase ID: 838278
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: N1(C(=O)CCNC(=O)c2ccc(cc2)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)CCNC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C19H22N4O2/c1-3-17-21-10-15-11-23(12-16(15)22-17)18(24)8-9-20-19(25)14-6-4-13(2)5-7-14/h4-7,10H,3,8-9,11-12H2,1-2H3,(H,20,25)
• InChIKey: DKENLODBZGVAPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-oxopropyl)-4-methylbenzamide
• IUPAC Traditional name: N-(3-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-oxopropyl)-4-methylbenzamide
• Synonyms: N-[3-(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]-4-methylbenzamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.237201
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7534393
• LogD (pH = 7.4): 1.753518
• Log P: 1.753519
• Molar Refractivity: 96.0345 cm^3
• Polarizability: 36.02426 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.79
• LOG S: -2.34
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5