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

• ChemBase编号: 342989
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c12c(c(nc(n1)c1ccncc1)N1CC(=O)N(CC1)CCCC)c(nn2C)C
• Canonical SMILES: CCCCN1CCN(CC1=O)c1nc(nc2c1c(C)nn2C)c1ccncc1
• InChI: InChI=1S/C20H25N7O/c1-4-5-10-26-11-12-27(13-16(26)28)20-17-14(2)24-25(3)19(17)22-18(23-20)15-6-8-21-9-7-15/h6-9H,4-5,10-13H2,1-3H3
• InChIKey: OVKXSKREMQTIRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.510925
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.265549
• LogD (pH = 7.4): 2.2787042
• Log P: 2.2788742
• 摩尔折射率: 130.0986 cm^3
• 极化性: 41.442165 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.72
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5