2-benzyl-4-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1,3-thiazole

• ChemBase ID: 850433
• Molecular Formular: C19H18N4OS
• Molecular Mass: 350.43742
• Monoisotopic Mass: 350.12013222
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)N1Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H18N4OS/c1-2-17-20-9-14-10-23(11-15(14)21-17)19(24)16-12-25-18(22-16)8-13-6-4-3-5-7-13/h3-7,9,12H,2,8,10-11H2,1H3
• InChIKey: FCLPKSHWVQAYMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.080407
• LogD (pH = 7.4): 3.0804863
• Log P: 3.0804875
• Molar Refractivity: 97.4894 cm^3
• Polarizability: 36.671124 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: 0.68
• LOG S: -2.34
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 4