1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(thian-4-yl)piperazine

• ChemBase编号: 775233
• 分子式: C16H24N6S
• 平均质量: 332.46696
• 单一同位素质量: 332.1783158
• SMILES: c12c(nc(nc1N1CCN(CC1)C1CCSCC1)C)n(nc2)C
• Canonical SMILES: Cc1nc(N2CCN(CC2)C2CCSCC2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H24N6S/c1-12-18-15-14(11-17-20(15)2)16(19-12)22-7-5-21(6-8-22)13-3-9-23-10-4-13/h11,13H,3-10H2,1-2H3
• InChIKey: IKRJWZGUOQXQDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0547965
• LogD (pH = 7.4): 0.74345106
• Log P: 1.8130224
• 摩尔折射率: 107.7757 cm^3
• 极化性: 36.557137 Å^3
• 极化表面积: 50.08 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: 0.4
• LOG S: -2.69
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 2