2-(2-methylpropyl)-N-(1,2,3-thiadiazol-5-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

• ChemBase ID: 775190
• Molecular Formular: C13H16N6OS
• Molecular Mass: 304.37074
• Monoisotopic Mass: 304.11063016
• SMILES: N1(C(=O)Nc2snnc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)Nc1cnns1)C
• InChI: InChI=1S/C13H16N6OS/c1-8(2)3-11-14-4-9-6-19(7-10(9)16-11)13(20)17-12-5-15-18-21-12/h4-5,8H,3,6-7H2,1-2H3,(H,17,20)
• InChIKey: CNJDIKCAHCSJDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpropyl)-N-(1,2,3-thiadiazol-5-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 2-(2-methylpropyl)-N-(1,2,3-thiadiazol-5-yl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• Synonyms: 2-isobutyl-N-1,2,3-thiadiazol-5-yl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.459264
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4267777
• LogD (pH = 7.4): 1.4232492
• Log P: 1.4268912
• Molar Refractivity: 80.5592 cm^3
• Polarizability: 29.57674 Å^3
• Polar Surface Area: 83.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.01
• LOG S: -2.74
• Polar Surface Area: 83.9 Å^2
• Rotatable Bonds: 3