4-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-ethyl-3-methylpiperazin-2-one

• ChemBase编号: 672925
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: c1(c2c(n(nc2C)C)ncn1)N1C(C(=O)N(CC1)CC)C
• Canonical SMILES: CCN1CCN(C(C1=O)C)c1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C14H20N6O/c1-5-19-6-7-20(10(3)14(19)21)13-11-9(2)17-18(4)12(11)15-8-16-13/h8,10H,5-7H2,1-4H3
• InChIKey: ILLBLGBFNUCVAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-ethyl-3-methylpiperazin-2-one
• IUPAC传统名: 4-{1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-1-ethyl-3-methylpiperazin-2-one
• 别名: 4-(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-ethyl-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.696148
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.13789754
• LogD (pH = 7.4): 0.5474068
• Log P: 0.5702471
• 摩尔折射率: 92.2133 cm^3
• 极化性: 30.2413 Å^3
• 极化表面积: 67.15 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: -0.07
• LOG S: -2.55
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2