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

• ChemBase编号: 833634
• 分子式: C17H18N8S
• 平均质量: 366.44342
• 单一同位素质量: 366.13751362
• SMILES: c12nc(nc(c1cnn2C)NCCSc1n(ccn1)C)c1ccncc1
• Canonical SMILES: Cn1ccnc1SCCNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C17H18N8S/c1-24-9-7-20-17(24)26-10-8-19-15-13-11-21-25(2)16(13)23-14(22-15)12-3-5-18-6-4-12/h3-7,9,11H,8,10H2,1-2H3,(H,19,22,23)
• InChIKey: AHNROKSQTSVOQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.649147
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9141861
• LogD (pH = 7.4): 2.0953598
• Log P: 2.0983307
• 摩尔折射率: 126.0434 cm^3
• 极化性: 39.387505 Å^3
• 极化表面积: 86.34 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: 5
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.55
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 6