5-[2-({1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-1,3,4-thiadiazol-2-amine

• ChemBase编号: 397553
• 分子式: C13H18N8S
• 平均质量: 318.40062
• 单一同位素质量: 318.13751362
• SMILES: c12c(c(nc(n1)CCC)NCCc1sc(nn1)N)cnn2C
• Canonical SMILES: CCCc1nc(NCCc2nnc(s2)N)c2c(n1)n(C)nc2
• InChI: InChI=1S/C13H18N8S/c1-3-4-9-17-11(8-7-16-21(2)12(8)18-9)15-6-5-10-19-20-13(14)22-10/h7H,3-6H2,1-2H3,(H2,14,20)(H,15,17,18)
• InChIKey: NVNNSXJPIMAMBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-({1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-1,3,4-thiadiazol-2-amine
• IUPAC传统名: 5-[2-({1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-1,3,4-thiadiazol-2-amine
• 别名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.973661
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.1177374
• LogD (pH = 7.4): 1.1179518
• Log P: 1.1179545
• 摩尔折射率: 100.4095 cm^3
• 极化性: 31.836538 Å^3
• 极化表面积: 107.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.37
• 极化表面积: 107.43 Å^2
• 可自由旋转的化学键: 6