N'-(2-methylphenyl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)propanediamide

• ChemBase ID: 859440
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: c12=NCCCn1c(cs2)CCNC(=O)CC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(CC(=O)Nc1ccccc1C)NCCc1csc2=NCCCn12
• InChI: InChI=1S/C18H22N4O2S/c1-13-5-2-3-6-15(13)21-17(24)11-16(23)19-9-7-14-12-25-18-20-8-4-10-22(14)18/h2-3,5-6,12H,4,7-11H2,1H3,(H,19,23)(H,21,24)
• InChIKey: QBYIOXCGVGIZPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-methylphenyl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)propanediamide
• IUPAC Traditional name: N'-(2-methylphenyl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)propanediamide
• Synonyms: N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-N'-(2-methylphenyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.187254
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.15041083
• LogD (pH = 7.4): 1.1007509
• Log P: 1.2169635
• Molar Refractivity: 103.0685 cm^3
• Polarizability: 38.017925 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.57
• LOG S: -3.16
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 6