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

• ChemBase编号: 858005
• 分子式: C16H17N9S
• 平均质量: 367.43148
• 单一同位素质量: 367.13276259
• SMILES: c12nc(nc(c1cnn2C)NCCCc1sc(nn1)N)c1cnccc1
• Canonical SMILES: Nc1nnc(s1)CCCNc1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C16H17N9S/c1-25-15-11(9-20-25)14(19-7-3-5-12-23-24-16(17)26-12)21-13(22-15)10-4-2-6-18-8-10/h2,4,6,8-9H,3,5,7H2,1H3,(H2,17,24)(H,19,21,22)
• InChIKey: DWXPNVKIQRZDFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{[1-methyl-6-(pyridin-3-yl)-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-(pyridin-3-yl)pyrazolo[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-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.043909
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.9243899
• LogD (pH = 7.4): 0.9325127
• Log P: 0.9326175
• 摩尔折射率: 124.5664 cm^3
• 极化性: 37.57914 Å^3
• 极化表面积: 120.32 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: 6
• 质子供体: 2
• Log P: 0.07
• LOG S: -3.25
• 极化表面积: 120.32 Å^2
• 可自由旋转的化学键: 6