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

• ChemBase ID: 694027
• Molecular Formular: C17H16N6O2S
• Molecular Mass: 368.41294
• Monoisotopic Mass: 368.10554478
• SMILES: c1(nc(nn1c1cc2sc(nc2cc1)C)C(C)C)c1c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: Cc1nc2c(s1)cc(cc2)n1nc(nc1c1c[nH]c(=O)[nH]c1=O)C(C)C
• InChI: InChI=1S/C17H16N6O2S/c1-8(2)14-20-15(11-7-18-17(25)21-16(11)24)23(22-14)10-4-5-12-13(6-10)26-9(3)19-12/h4-8H,1-3H3,(H2,18,21,24,25)
• InChIKey: XQMCASSXYRIBMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.52647
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.941563
• LogD (pH = 7.4): 2.9421196
• Log P: 2.945373
• Molar Refractivity: 96.7716 cm^3
• Polarizability: 37.91948 Å^3
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.9
• LOG S: -4.36
• Polar Surface Area: 109.32 Å^2
• Rotatable Bonds: 3