1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one

• ChemBase ID: 325917
• Molecular Formular: C14H17N5OS2
• Molecular Mass: 335.44768
• Monoisotopic Mass: 335.08745219
• SMILES: N1(C(=O)CCSc2sc(nn2)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)CCSc1nnc(s1)C
• InChI: InChI=1S/C14H17N5OS2/c1-3-12-15-6-10-7-19(8-11(10)16-12)13(20)4-5-21-14-18-17-9(2)22-14/h6H,3-5,7-8H2,1-2H3
• InChIKey: UAKQEGPUGZDWIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
• IUPAC Traditional name: 1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
• Synonyms: 2-ethyl-6-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propanoyl}-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2080464
• LogD (pH = 7.4): 1.2081273
• Log P: 1.2081282
• Molar Refractivity: 89.0715 cm^3
• Polarizability: 33.240356 Å^3
• Polar Surface Area: 71.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.86
• LOG S: -2.38
• Polar Surface Area: 71.87 Å^2
• Rotatable Bonds: 5