1-methyl-6-(propan-2-yl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 713968
• 分子式: C17H18N8S
• 平均质量: 366.44342
• 单一同位素质量: 366.13751362
• SMILES: c12nc(nc(c1cnn2C)NCc1nc(sc1)c1nccnc1)C(C)C
• Canonical SMILES: CC(c1nc(NCc2csc(n2)c2cnccn2)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C17H18N8S/c1-10(2)14-23-15(12-7-21-25(3)16(12)24-14)20-6-11-9-26-17(22-11)13-8-18-4-5-19-13/h4-5,7-10H,6H2,1-3H3,(H,20,23,24)
• InChIKey: APBHEQMZFJWESV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-(propan-2-yl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-isopropyl-1-methyl-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-isopropyl-1-methyl-N-{[2-(2-pyrazinyl)-1,3-thiazol-4-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.64087
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.155184
• LogD (pH = 7.4): 2.1553137
• Log P: 2.1553154
• 摩尔折射率: 121.9537 cm^3
• 极化性: 38.26104 Å^3
• 极化表面积: 94.3 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: 1
• Log P: 2.07
• LOG S: -3.64
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 5