7-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}methyl)-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase ID: 623500
• Molecular Formular: C16H20N4OS2
• Molecular Mass: 348.4862
• Monoisotopic Mass: 348.10785328
• SMILES: n12c(nc(cc1=O)CN(C(c1nc(sc1C)C)C)C)sc(c2)C
• Canonical SMILES: Cc1nc(c(s1)C)C(N(Cc1cc(=O)n2c(n1)sc(c2)C)C)C
• InChI: InChI=1S/C16H20N4OS2/c1-9-7-20-14(21)6-13(18-16(20)22-9)8-19(5)10(2)15-11(3)23-12(4)17-15/h6-7,10H,8H2,1-5H3
• InChIKey: JPOKJOMHUOYQHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}methyl)-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC Traditional name: 7-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}methyl)-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• Synonyms: 7-{[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino]methyl}-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.237679
• LogD (pH = 7.4): 2.8165677
• Log P: 2.8323283
• Molar Refractivity: 97.9203 cm^3
• Polarizability: 36.50587 Å^3
• Polar Surface Area: 48.8 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: 1.48
• LOG S: -3.0
• Polar Surface Area: 50.5 Å^2
• Rotatable Bonds: 4