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

• ChemBase编号: 325913
• 分子式: C16H22N8S
• 平均质量: 358.46448
• 单一同位素质量: 358.16881374
• SMILES: c12nc(nc(c1cnn2C)NCCCc1sc(nn1)N)C1CCCC1
• Canonical SMILES: Nc1nnc(s1)CCCNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C16H22N8S/c1-24-15-11(9-19-24)14(20-13(21-15)10-5-2-3-6-10)18-8-4-7-12-22-23-16(17)25-12/h9-10H,2-8H2,1H3,(H2,17,23)(H,18,20,21)
• InChIKey: GOVQLXGQDNKHEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.043921
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.8785717
• LogD (pH = 7.4): 1.8787186
• Log P: 1.8787205
• 摩尔折射率: 112.5378 cm^3
• 极化性: 36.61626 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: 1.76
• LOG S: -4.05
• 极化表面积: 107.43 Å^2
• 可自由旋转的化学键: 6