4-(3-{[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}propyl)piperazin-2-one

• ChemBase编号: 549592
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: c12nc(nc(c1cnn2C)NCCCN1CC(=O)NCC1)c1ccncc1
• Canonical SMILES: O=C1NCCN(C1)CCCNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C18H22N8O/c1-25-18-14(11-22-25)17(23-16(24-18)13-3-6-19-7-4-13)21-5-2-9-26-10-8-20-15(27)12-26/h3-4,6-7,11H,2,5,8-10,12H2,1H3,(H,20,27)(H,21,23,24)
• InChIKey: XRTDNIIIGDOHIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}propyl)piperazin-2-one
• IUPAC传统名: 4-(3-{[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}propyl)piperazin-2-one
• 别名: 4-{3-[(1-methyl-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]propyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.260782
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.96325445
• LogD (pH = 7.4): -0.03582791
• Log P: 0.007458489
• 摩尔折射率: 125.3865 cm^3
• 极化性: 39.36903 Å^3
• 极化表面积: 100.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.76
• LOG S: -3.09
• 极化表面积: 100.86 Å^2
• 可自由旋转的化学键: 6