4-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1-ethyl-3-methylpiperazin-2-one

• ChemBase编号: 412283
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(c2c(nc(n1)c1ncccc1)n(nc2C)C)N1C(C(=O)N(CC1)CC)C
• Canonical SMILES: CCN1CCN(C(C1=O)C)c1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C19H23N7O/c1-5-25-10-11-26(13(3)19(25)27)18-15-12(2)23-24(4)17(15)21-16(22-18)14-8-6-7-9-20-14/h6-9,13H,5,10-11H2,1-4H3
• InChIKey: AIFQHBZKQPRZCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1-ethyl-3-methylpiperazin-2-one
• IUPAC传统名: 4-[1,3-dimethyl-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-1-ethyl-3-methylpiperazin-2-one
• 别名: 4-[1,3-dimethyl-6-(2-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1-ethyl-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.696133
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2769039
• LogD (pH = 7.4): 2.277033
• Log P: 2.2770348
• 摩尔折射率: 125.0955 cm^3
• 极化性: 39.610863 Å^3
• 极化表面积: 80.04 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: 5
• 质子供体: 0
• Log P: 0.49
• LOG S: -2.28
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 3