2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 847073
• 分子式: C13H18N6OS3
• 平均质量: 370.51662
• 单一同位素质量: 370.07042223
• SMILES: s1c(nnc1N)SCC(=O)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1csc(n1)C)CSc1nnc(s1)N
• InChI: InChI=1S/C13H18N6OS3/c1-9-15-10(7-21-9)6-18-2-4-19(5-3-18)11(20)8-22-13-17-16-12(14)23-13/h7H,2-6,8H2,1H3,(H2,14,16)
• InChIKey: AFPPBZJXBWKZTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}ethanone
• 别名: 5-[(2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-2-oxoethyl)thio]-1,3,4-thiadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.450417
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.025795018
• LogD (pH = 7.4): 0.15612155
• Log P: 0.15806413
• 摩尔折射率: 95.4325 cm^3
• 极化性: 35.60681 Å^3
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.61
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 5