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

• ChemBase编号: 770055
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: c1(c2c(nc(n1)CCC)n(nc2)C)N1C(C(=O)NCC1)C
• Canonical SMILES: CCCc1nc(N2CCNC(=O)C2C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C14H20N6O/c1-4-5-11-17-12-10(8-16-19(12)3)13(18-11)20-7-6-15-14(21)9(20)2/h8-9H,4-7H2,1-3H3,(H,15,21)
• InChIKey: ILZFHDMHEXIMPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.917293
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5633638
• LogD (pH = 7.4): 1.5634582
• Log P: 1.5634595
• 摩尔折射率: 91.8288 cm^3
• 极化性: 30.242132 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: -1.49
• LOG S: -1.34
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3