1-{2-[3-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 453581
• Molecular Formular: C17H16N6O2S
• Molecular Mass: 368.41294
• Monoisotopic Mass: 368.10554478
• SMILES: n1(c(nc(n1)C)CCn1c(=O)[nH]c(=O)cc1)c1cc2sc(nc2cc1)C
• Canonical SMILES: Cc1nn(c(n1)CCn1ccc(=O)[nH]c1=O)c1ccc2c(c1)sc(n2)C
• InChI: InChI=1S/C17H16N6O2S/c1-10-18-15(5-7-22-8-6-16(24)20-17(22)25)23(21-10)12-3-4-13-14(9-12)26-11(2)19-13/h3-4,6,8-9H,5,7H2,1-2H3,(H,20,24,25)
• InChIKey: DAGJBZLQGKVLDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-{2-[5-methyl-2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]ethyl}-3H-pyrimidine-2,4-dione
• Synonyms: 1-{2-[3-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.762108
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8966382
• LogD (pH = 7.4): 1.8987275
• Log P: 1.9006442
• Molar Refractivity: 97.1766 cm^3
• Polarizability: 37.847927 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.91
• LOG S: -2.66
• Polar Surface Area: 98.46 Å^2
• Rotatable Bonds: 4