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

• ChemBase编号: 521616
• 分子式: C14H20N8S
• 平均质量: 332.4272
• 单一同位素质量: 332.15316368
• SMILES: c12c(c(nc(n1)CCC)NCCCc1sc(nn1)N)cnn2C
• Canonical SMILES: CCCc1nc(NCCCc2nnc(s2)N)c2c(n1)n(C)nc2
• InChI: InChI=1S/C14H20N8S/c1-3-5-10-18-12(9-8-17-22(2)13(9)19-10)16-7-4-6-11-20-21-14(15)23-11/h8H,3-7H2,1-2H3,(H2,15,21)(H,16,18,19)
• InChIKey: KXNZWCPJOXZDBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.043922
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.3920318
• LogD (pH = 7.4): 1.3922513
• Log P: 1.3922541
• 摩尔折射率: 105.1645 cm^3
• 极化性: 33.66782 Å^3
• 极化表面积: 107.43 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: 2
• Log P: 1.32
• LOG S: -2.75
• 极化表面积: 107.43 Å^2
• 可自由旋转的化学键: 7