6-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase ID: 438578
• Molecular Formular: C18H21N3OS
• Molecular Mass: 327.44384
• Monoisotopic Mass: 327.14053331
• SMILES: N1(C(=O)c2sc3c(c2)CCCCC3)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1cc2c(s1)CCCCC2
• InChI: InChI=1S/C18H21N3OS/c1-2-17-19-9-13-10-21(11-14(13)20-17)18(22)16-8-12-6-4-3-5-7-15(12)23-16/h8-9H,2-7,10-11H2,1H3
• InChIKey: IHOHYQASZRGRIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC Traditional name: 6-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine
• Synonyms: 2-ethyl-6-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-ylcarbonyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9695902
• LogD (pH = 7.4): 3.9696684
• Log P: 3.9696693
• Molar Refractivity: 92.4016 cm^3
• Polarizability: 34.513702 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: 2.65
• LOG S: -3.85
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2