1-(2-{[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]amino}-4-methylpyrimidin-5-yl)ethan-1-one

• ChemBase编号: 608669
• 分子式: C12H15N5OS
• 平均质量: 277.3454
• 单一同位素质量: 277.09973113
• SMILES: n1nc(sc1CNc1nc(c(cn1)C(=O)C)C)CC
• Canonical SMILES: CCc1nnc(s1)CNc1ncc(c(n1)C)C(=O)C
• InChI: InChI=1S/C12H15N5OS/c1-4-10-16-17-11(19-10)6-14-12-13-5-9(8(3)18)7(2)15-12/h5H,4,6H2,1-3H3,(H,13,14,15)
• InChIKey: SLYDQYINXRUPIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]amino}-4-methylpyrimidin-5-yl)ethan-1-one
• IUPAC传统名: 1-(2-{[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]amino}-4-methylpyrimidin-5-yl)ethanone
• 别名: 1-(2-{[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]amino}-4-methylpyrimidin-5-yl)ethanone

理论计算性质

JChem

• Acid pKa: 13.104311
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.284828
• LogD (pH = 7.4): 0.2865803
• Log P: 0.2866035
• 摩尔折射率: 76.1948 cm^3
• 极化性: 27.205336 Å^3
• 极化表面积: 80.66 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: 0.61
• LOG S: -2.79
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 5