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编号: 694027
• 分子式: C17H16N6O2S
• 平均质量: 368.41294
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 5-[5-isopropyl-2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[3-isopropyl-1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-5-yl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.52647
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.941563
• LogD (pH = 7.4): 2.9421196
• Log P: 2.945373
• 摩尔折射率: 96.7716 cm^3
• 极化性: 37.91948 Å^3
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.36
• 极化表面积: 109.32 Å^2
• 可自由旋转的化学键: 3