2-(2-methylpropyl)-6-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase ID: 373612
• Molecular Formular: C19H23N3OS
• Molecular Mass: 341.47042
• Monoisotopic Mass: 341.15618337
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)CC(C)C)C2)scc2c1CCCC2
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1scc2c1CCCC2)C
• InChI: InChI=1S/C19H23N3OS/c1-12(2)7-17-20-8-14-9-22(10-16(14)21-17)19(23)18-15-6-4-3-5-13(15)11-24-18/h8,11-12H,3-7,9-10H2,1-2H3
• InChIKey: KYPSHKGPBOERNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpropyl)-6-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC Traditional name: 2-(2-methylpropyl)-6-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• Synonyms: 2-isobutyl-6-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.103936
• LogD (pH = 7.4): 4.1040025
• Log P: 4.1040034
• Molar Refractivity: 97.0121 cm^3
• Polarizability: 36.347183 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.97
• LOG S: -4.23
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3