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

• ChemBase编号: 554334
• 分子式: C15H20N8S
• 平均质量: 344.4379
• 单一同位素质量: 344.15316368
• SMILES: c12nc(nc(c1cnn2C)NCCc1sc(nn1)N)C1CCCC1
• Canonical SMILES: Nc1nnc(s1)CCNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C15H20N8S/c1-23-14-10(8-18-23)13(17-7-6-11-21-22-15(16)24-11)19-12(20-14)9-4-2-3-5-9/h8-9H,2-7H2,1H3,(H2,16,22)(H,17,19,20)
• InChIKey: CGVKIAZICWGBMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.973659
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.6042768
• LogD (pH = 7.4): 1.6044191
• Log P: 1.604421
• 摩尔折射率: 107.7828 cm^3
• 极化性: 34.783775 Å^3
• 极化表面积: 107.43 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: 5
• 质子供体: 2
• Log P: 1.43
• LOG S: -2.93
• 极化表面积: 107.43 Å^2
• 可自由旋转的化学键: 5