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

• ChemBase ID: 849309
• Molecular Formular: C17H19N3OS
• Molecular Mass: 313.41726
• Monoisotopic Mass: 313.12488324
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)CC)C2)c2c(sc1)CCCC2
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1csc2c1CCCC2
• InChI: InChI=1S/C17H19N3OS/c1-2-16-18-7-11-8-20(9-14(11)19-16)17(21)13-10-22-15-6-4-3-5-12(13)15/h7,10H,2-6,8-9H2,1H3
• InChIKey: VNXQUWONCZRGGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3757544
• LogD (pH = 7.4): 3.3758326
• Log P: 3.3758335
• Molar Refractivity: 88.0165 cm^3
• Polarizability: 32.671272 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.89
• LOG S: -3.1
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2