4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-2-(thiophen-2-yl)-1,3-thiazole

• ChemBase ID: 660193
• Molecular Formular: C18H18N4OS2
• Molecular Mass: 370.49172
• Monoisotopic Mass: 370.09220322
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1csc(n1)c1cccs1)C
• InChI: InChI=1S/C18H18N4OS2/c1-11(2)6-16-19-7-12-8-22(9-13(12)20-16)18(23)14-10-25-17(21-14)15-4-3-5-24-15/h3-5,7,10-11H,6,8-9H2,1-2H3
• InChIKey: IVVQXGWSKCYWSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-2-(thiophen-2-yl)-1,3-thiazole
• IUPAC Traditional name: 4-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-2-(thiophen-2-yl)-1,3-thiazole
• Synonyms: 2-isobutyl-6-{[2-(2-thienyl)-1,3-thiazol-4-yl]carbonyl}-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4854436
• LogD (pH = 7.4): 3.4855096
• Log P: 3.4855103
• Molar Refractivity: 109.4679 cm^3
• Polarizability: 37.969242 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: 1.59
• LOG S: -3.26
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 4