1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one

• ChemBase ID: 634450
• Molecular Formular: C19H23N3O2S
• Molecular Mass: 357.46982
• Monoisotopic Mass: 357.15109799
• SMILES: c12=NCCCn1c(CC(=O)N1C(c3cc(OC)ccc3)CCC1)cs2
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)Cc1csc2=NCCCn12
• InChI: InChI=1S/C19H23N3O2S/c1-24-16-6-2-5-14(11-16)17-7-3-9-22(17)18(23)12-15-13-25-19-20-8-4-10-21(15)19/h2,5-6,11,13,17H,3-4,7-10,12H2,1H3
• InChIKey: QLTPLGZOFOWYEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one
• IUPAC Traditional name: 1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethanone
• Synonyms: 3-{2-[2-(3-methoxyphenyl)-1-pyrrolidinyl]-2-oxoethyl}-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.428325
• LogD (pH = 7.4): 1.593603
• Log P: 1.6829612
• Molar Refractivity: 101.8335 cm^3
• Polarizability: 38.67476 Å^3
• Polar Surface Area: 45.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.16
• LOG S: -3.65
• Polar Surface Area: 45.14 Å^2
• Rotatable Bonds: 4