5-ethyl-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-methylpyrimidin-4-amine

• ChemBase编号: 555805
• 分子式: C12H17N5S
• 平均质量: 263.36188
• 单一同位素质量: 263.12046657
• SMILES: n1c(c(cnc1C)CC)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNc1nc(C)ncc1CC
• InChI: InChI=1S/C12H17N5S/c1-4-9-6-13-8(3)15-12(9)14-7-11-17-16-10(5-2)18-11/h6H,4-5,7H2,1-3H3,(H,13,14,15)
• InChIKey: WWDRKMIVAQDDJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-methylpyrimidin-4-amine
• IUPAC传统名: 5-ethyl-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-methylpyrimidin-4-amine
• 别名: 5-ethyl-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-methylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.69741
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2401074
• LogD (pH = 7.4): 1.9134856
• Log P: 1.9359545
• 摩尔折射率: 75.8346 cm^3
• 极化性: 27.025217 Å^3
• 极化表面积: 63.59 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: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.49
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 5