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编号: 453581
• 分子式: C17H16N6O2S
• 平均质量: 368.41294
• 单一同位素质量: 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

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.762108
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8966382
• LogD (pH = 7.4): 1.8987275
• Log P: 1.9006442
• 摩尔折射率: 97.1766 cm^3
• 极化性: 37.847927 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.66
• 极化表面积: 98.46 Å^2
• 可自由旋转的化学键: 4