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

• ChemBase ID: 731691
• Molecular Formular: C18H18N6O2S
• Molecular Mass: 382.43952
• Monoisotopic Mass: 382.12119485
• SMILES: c1(n(nc(n1)C(C)C)c1cc2sc(nc2cc1)C)Cn1c(=O)[nH]c(=O)cc1
• Canonical SMILES: Cc1nc2c(s1)cc(cc2)n1nc(nc1Cn1ccc(=O)[nH]c1=O)C(C)C
• InChI: InChI=1S/C18H18N6O2S/c1-10(2)17-20-15(9-23-7-6-16(25)21-18(23)26)24(22-17)12-4-5-13-14(8-12)27-11(3)19-13/h4-8,10H,9H2,1-3H3,(H,21,25,26)
• InChIKey: TVPUFXZGDCFJBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.749189
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.891493
• LogD (pH = 7.4): 2.8935225
• Log P: 2.8954952
• Molar Refractivity: 101.6786 cm^3
• Polarizability: 39.683155 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: 2.01
• LOG S: -3.7
• Polar Surface Area: 98.46 Å^2
• Rotatable Bonds: 4