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

• ChemBase编号: 662697
• 分子式: C15H15N9S
• 平均质量: 353.4049
• 单一同位素质量: 353.11711253
• SMILES: c12nc(nc(c1cnn2C)NCCc1sc(nn1)N)c1ccncc1
• Canonical SMILES: Nc1nnc(s1)CCNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C15H15N9S/c1-24-14-10(8-19-24)13(18-7-4-11-22-23-15(16)25-11)20-12(21-14)9-2-5-17-6-3-9/h2-3,5-6,8H,4,7H2,1H3,(H2,16,23)(H,18,20,21)
• InChIKey: WNZUIWJHCUWSRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{[1-methyl-6-(pyridin-4-yl)-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-(pyridin-4-yl)pyrazolo[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-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.973638
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.6561937
• LogD (pH = 7.4): 0.6582911
• Log P: 0.6583179
• 摩尔折射率: 119.8114 cm^3
• 极化性: 35.742435 Å^3
• 极化表面积: 120.32 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: 6
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.7
• 极化表面积: 120.32 Å^2
• 可自由旋转的化学键: 5