1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(piperidin-1-yl)piperidine

• ChemBase编号: 834997
• 分子式: C19H30N6
• 平均质量: 342.4817
• 单一同位素质量: 342.25319499
• SMILES: c12c(nc(nc1N1CCC(N3CCCCC3)CC1)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N2CCC(CC2)N2CCCCC2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H30N6/c1-3-7-17-21-18-16(14-20-23(18)2)19(22-17)25-12-8-15(9-13-25)24-10-5-4-6-11-24/h14-15H,3-13H2,1-2H3
• InChIKey: YQFCJJRFRBSOKO-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-(piperidin-1-yl)piperidine
• IUPAC传统名: 1-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}-4-(piperidin-1-yl)piperidine
• 别名: 1'-(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5423723
• LogD (pH = 7.4): 0.7213904
• Log P: 3.0741117
• 摩尔折射率: 114.0935 cm^3
• 极化性: 39.02203 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.34
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4