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

• ChemBase编号: 524395
• 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)c1cnccc1
• Canonical SMILES: Nc1nnc(s1)CCNc1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C15H15N9S/c1-24-14-10(8-19-24)13(18-6-4-11-22-23-15(16)25-11)20-12(21-14)9-3-2-5-17-7-9/h2-3,5,7-8H,4,6H2,1H3,(H2,16,23)(H,18,20,21)
• InChIKey: VABJHUFPPOTACW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.973632
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.6500942
• LogD (pH = 7.4): 0.6582132
• Log P: 0.6583179
• 摩尔折射率: 119.8114 cm^3
• 极化性: 35.744385 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: -0.26
• LOG S: -2.87
• 极化表面积: 120.32 Å^2
• 可自由旋转的化学键: 5