N-(2-hydroxy-3-methoxypropyl)-N,1-dimethyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 686743
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: c12c(nc(nc1N(CC(O)COC)C)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N(CC(COC)O)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C14H23N5O2/c1-5-6-12-16-13(18(2)8-10(20)9-21-4)11-7-15-19(3)14(11)17-12/h7,10,20H,5-6,8-9H2,1-4H3
• InChIKey: GCSNUMQTBCQWAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-3-methoxypropyl)-N,1-dimethyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-(2-hydroxy-3-methoxypropyl)-N,1-dimethyl-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methoxy-3-[methyl(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.08283
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3915046
• LogD (pH = 7.4): 1.4928752
• Log P: 1.4943353
• 摩尔折射率: 93.5064 cm^3
• 极化性: 31.073368 Å^3
• 极化表面积: 76.3 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: 1
• Log P: 0.22
• LOG S: -2.84
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 7