1,6-dimethyl-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 374208
• 分子式: C17H17N7S
• 平均质量: 351.42878
• 单一同位素质量: 351.12661458
• SMILES: c12c(c(nc(n1)C)NCCc1nc(sc1)c1ccncc1)cnn2C
• Canonical SMILES: Cc1nc(NCCc2csc(n2)c2ccncc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H17N7S/c1-11-21-15(14-9-20-24(2)16(14)22-11)19-8-5-13-10-25-17(23-13)12-3-6-18-7-4-12/h3-4,6-7,9-10H,5,8H2,1-2H3,(H,19,21,22)
• InChIKey: IXYMANZAIVVPRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,6-dimethyl-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,6-dimethyl-N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.214754
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0033264
• LogD (pH = 7.4): 2.0070703
• Log P: 2.0071182
• 摩尔折射率: 119.9806 cm^3
• 极化性: 37.20427 Å^3
• 极化表面积: 81.41 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: 1
• Log P: 2.16
• LOG S: -4.06
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5