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

• ChemBase编号: 684929
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: c12c(c(nc(n1)CCC)NCCCN1CC(=O)NCC1)cnn2C
• Canonical SMILES: CCCc1nc(NCCCN2CCNC(=O)C2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H25N7O/c1-3-5-13-20-15(12-10-19-22(2)16(12)21-13)18-6-4-8-23-9-7-17-14(24)11-23/h10H,3-9,11H2,1-2H3,(H,17,24)(H,18,20,21)
• InChIKey: IFOIDAUJPAQANJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.959938
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5059519
• LogD (pH = 7.4): 0.42337307
• Log P: 0.46709514
• 摩尔折射率: 105.9846 cm^3
• 极化性: 35.445175 Å^3
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.31
• LOG S: -2.66
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 7