1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(thiophen-2-ylmethyl)-1,4-diazepane

• ChemBase编号: 636542
• 分子式: C17H22N6S
• 平均质量: 342.46178
• 单一同位素质量: 342.16266573
• SMILES: c12c(nc(nc1N1CCN(Cc3sccc3)CCC1)C)n(nc2)C
• Canonical SMILES: Cc1nc(N2CCCN(CC2)Cc2cccs2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H22N6S/c1-13-19-16-15(11-18-21(16)2)17(20-13)23-7-4-6-22(8-9-23)12-14-5-3-10-24-14/h3,5,10-11H,4,6-9,12H2,1-2H3
• InChIKey: TVUDRJYZUXCPMQ-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-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-{1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-4-(thiophen-2-ylmethyl)-1,4-diazepane
• 别名: 1,6-dimethyl-4-[4-(2-thienylmethyl)-1,4-diazepan-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): -0.39414597
• LogD (pH = 7.4): 1.3580079
• Log P: 2.7127624
• 摩尔折射率: 109.6905 cm^3
• 极化性: 36.9454 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.77
• LOG S: -3.31
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3