2-(dimethylamino)-1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(4-methylphenyl)ethan-1-one

• ChemBase ID: 763228
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: N1(C(=O)C(c2ccc(cc2)C)N(C)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)C(c1ccc(cc1)C)N(C)C
• InChI: InChI=1S/C19H24N4O/c1-5-17-20-10-15-11-23(12-16(15)21-17)19(24)18(22(3)4)14-8-6-13(2)7-9-14/h6-10,18H,5,11-12H2,1-4H3
• InChIKey: LSCLUBHYTHGOCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(4-methylphenyl)ethan-1-one
• IUPAC Traditional name: 2-(dimethylamino)-1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(4-methylphenyl)ethanone
• Synonyms: 2-(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-N,N-dimethyl-1-(4-methylphenyl)-2-oxoethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7429338
• LogD (pH = 7.4): 2.3471615
• Log P: 2.6561718
• Molar Refractivity: 95.648 cm^3
• Polarizability: 36.549026 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.02
• LOG S: -3.29
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4