2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]acetamide

• ChemBase编号: 482896
• 分子式: C13H17N5O2S2
• 平均质量: 339.43638
• 单一同位素质量: 339.08236681
• SMILES: s1c(nnc1N)SCC(=O)NCCCn1c(=O)cccc1C
• Canonical SMILES: O=C(CSc1nnc(s1)N)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C13H17N5O2S2/c1-9-4-2-5-11(20)18(9)7-3-6-15-10(19)8-21-13-17-16-12(14)22-13/h2,4-5H,3,6-8H2,1H3,(H2,14,16)(H,15,19)
• InChIKey: MBMXONYHDSEUIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]acetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]acetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.28165
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.16949023
• LogD (pH = 7.4): -0.16948864
• Log P: -0.16948856
• 摩尔折射率: 92.4037 cm^3
• 极化性: 33.015984 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.41
• LOG S: -2.02
• 极化表面积: 102.9 Å^2
• 可自由旋转的化学键: 7