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

• ChemBase编号: 353525
• 分子式: C17H18N8S
• 平均质量: 366.44342
• 单一同位素质量: 366.13751362
• SMILES: c12c(c(nc(n1)c1ncccc1)NCCc1nc(sc1)N)c(nn2C)C
• Canonical SMILES: Nc1scc(n1)CCNc1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C17H18N8S/c1-10-13-15(20-8-6-11-9-26-17(18)21-11)22-14(12-5-3-4-7-19-12)23-16(13)25(2)24-10/h3-5,7,9H,6,8H2,1-2H3,(H2,18,21)(H,20,22,23)
• InChIKey: IZFYDFKYKVTWTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.925478
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.2101083
• LogD (pH = 7.4): 2.292892
• Log P: 2.2940612
• 摩尔折射率: 124.0589 cm^3
• 极化性: 38.34815 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: 0.82
• LOG S: -2.57
• 极化表面积: 107.43 Å^2
• 可自由旋转的化学键: 5