4-methyl-5-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-(propan-2-yl)-1,3-thiazole

• ChemBase ID: 864108
• Molecular Formular: C20H20N4OS
• Molecular Mass: 364.464
• Monoisotopic Mass: 364.13578228
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)N1Cc2c(C1)nc(nc2)c1ccccc1
• InChI: InChI=1S/C20H20N4OS/c1-12(2)19-22-13(3)17(26-19)20(25)24-10-15-9-21-18(23-16(15)11-24)14-7-5-4-6-8-14/h4-9,12H,10-11H2,1-3H3
• InChIKey: DMEQJUDLCMKEJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6415107
• LogD (pH = 7.4): 3.6415818
• Log P: 3.6415825
• Molar Refractivity: 112.8763 cm^3
• Polarizability: 39.180923 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.14
• LOG S: -3.69
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 3