N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 453211
• 分子式: C12H15N5O2S2
• 平均质量: 325.4098
• 单一同位素质量: 325.06671675
• SMILES: s1c(nnc1C)SCCCNC(=O)Cn1c(=O)nccc1
• Canonical SMILES: O=C(Cn1cccnc1=O)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C12H15N5O2S2/c1-9-15-16-12(21-9)20-7-3-5-13-10(18)8-17-6-2-4-14-11(17)19/h2,4,6H,3,5,7-8H2,1H3,(H,13,18)
• InChIKey: LJISLCHUHKQZLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.51216
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.55953556
• LogD (pH = 7.4): -0.55953306
• Log P: -0.559533
• 摩尔折射率: 83.7867 cm^3
• 极化性: 30.958347 Å^3
• 极化表面积: 87.55 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: 5
• 质子供体: 1
• Log P: -0.16
• LOG S: -2.75
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 7