N-(1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-methyl-1-oxopropan-2-yl)thiophene-2-carboxamide

• ChemBase ID: 327246
• Molecular Formular: C17H20N4O2S
• Molecular Mass: 344.4313
• Monoisotopic Mass: 344.1306969
• SMILES: N1(C(=O)C(NC(=O)c2sccc2)(C)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)C(NC(=O)c1cccs1)(C)C
• InChI: InChI=1S/C17H20N4O2S/c1-4-14-18-8-11-9-21(10-12(11)19-14)16(23)17(2,3)20-15(22)13-6-5-7-24-13/h5-8H,4,9-10H2,1-3H3,(H,20,22)
• InChIKey: JSRMOAYGKAWZOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-methyl-1-oxopropan-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: N-(1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-methyl-1-oxopropan-2-yl)thiophene-2-carboxamide
• Synonyms: N-[2-(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-1,1-dimethyl-2-oxoethyl]thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.324635
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7673879
• LogD (pH = 7.4): 1.767466
• Log P: 1.7674669
• Molar Refractivity: 92.391 cm^3
• Polarizability: 34.813572 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.81
• LOG S: -2.4
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4