3-(4-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazin-1-yl)-1,2-benzothiazole

• ChemBase编号: 723094
• 分子式: C18H19N7S
• 平均质量: 365.45536
• 单一同位素质量: 365.14226464
• SMILES: c12c(nc(nc1N1CCN(c3nsc4c3cccc4)CC1)C)n(nc2)C
• Canonical SMILES: Cc1nc(N2CCN(CC2)c2nsc3c2cccc3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H19N7S/c1-12-20-16-14(11-19-23(16)2)17(21-12)24-7-9-25(10-8-24)18-13-5-3-4-6-15(13)26-22-18/h3-6,11H,7-10H2,1-2H3
• InChIKey: FKFFBNZDQHUYNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazin-1-yl)-1,2-benzothiazole
• IUPAC传统名: 3-(4-{1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}piperazin-1-yl)-1,2-benzothiazole
• 别名: 4-[4-(1,2-benzisothiazol-3-yl)piperazin-1-yl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4230647
• LogD (pH = 7.4): 3.5685737
• Log P: 3.570783
• 摩尔折射率: 116.3099 cm^3
• 极化性: 39.506042 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.16
• LOG S: -5.84
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 2