1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(oxolane-2-carbonyl)piperazine

• ChemBase编号: 824238
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c12c(nc(nc1N1CCN(C(=O)C3OCCC3)CC1)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N2CCN(CC2)C(=O)C2CCCO2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H26N6O2/c1-3-5-15-20-16-13(12-19-22(16)2)17(21-15)23-7-9-24(10-8-23)18(25)14-6-4-11-26-14/h12,14H,3-11H2,1-2H3
• InChIKey: RUOSDPVPGORKTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(oxolane-2-carbonyl)piperazine
• IUPAC传统名: 1-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}-4-(oxolane-2-carbonyl)piperazine
• 别名: 1-methyl-6-propyl-4-[4-(tetrahydro-2-furanylcarbonyl)-1-piperazinyl]-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 19.929214
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6090984
• LogD (pH = 7.4): 1.7039152
• Log P: 1.7052699
• 摩尔折射率: 110.5614 cm^3
• 极化性: 37.581036 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.82
• LOG S: -2.42
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4