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

• ChemBase ID: 340469
• Molecular Formular: C18H18N4OS
• Molecular Mass: 338.42672
• Monoisotopic Mass: 338.12013222
• SMILES: N1(C(=O)CCc2nc3c(s2)cccc3)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C18H18N4OS/c1-2-16-19-9-12-10-22(11-14(12)20-16)18(23)8-7-17-21-13-5-3-4-6-15(13)24-17/h3-6,9H,2,7-8,10-11H2,1H3
• InChIKey: JIECZLOEFDDFGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6216373
• LogD (pH = 7.4): 2.6218185
• Log P: 2.621821
• Molar Refractivity: 92.6389 cm^3
• Polarizability: 36.71157 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.88
• LOG S: -3.27
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 4