5-[2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-1,3,4-thiadiazol-2-amine

• ChemBase编号: 493783
• 分子式: C14H19N7S
• 平均质量: 317.41256
• 单一同位素质量: 317.14226464
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCc1sc(nn1)N)CC
• Canonical SMILES: CCc1cc(NCCc2nnc(s2)N)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C14H19N7S/c1-4-10-7-11(16-6-5-12-18-19-14(15)22-12)21-13(17-10)8(2)9(3)20-21/h7,16H,4-6H2,1-3H3,(H2,15,19)
• InChIKey: GLGFYBVUMSLHHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-1,3,4-thiadiazol-2-amine
• IUPAC传统名: 5-[2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-1,3,4-thiadiazol-2-amine
• 别名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 14.973736
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3564194
• LogD (pH = 7.4): 1.3567574
• Log P: 1.3567618
• 摩尔折射率: 100.2157 cm^3
• 极化性: 31.94402 Å^3
• 极化表面积: 94.02 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: 2
• Log P: 2.2
• LOG S: -3.39
• 极化表面积: 94.02 Å^2
• 可自由旋转的化学键: 5