N-(1,4-dioxan-2-ylmethyl)-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 790846
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: c12c(c(nc(n1)CCC)NCC1OCCOC1)cnn2C
• Canonical SMILES: CCCc1nc(NCC2COCCO2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C14H21N5O2/c1-3-4-12-17-13(11-8-16-19(2)14(11)18-12)15-7-10-9-20-5-6-21-10/h8,10H,3-7,9H2,1-2H3,(H,15,17,18)
• InChIKey: GNZHAOOVZCOUPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-(1,4-dioxan-2-ylmethyl)-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.621225
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1081945
• LogD (pH = 7.4): 1.2458233
• Log P: 1.2478974
• 摩尔折射率: 92.0538 cm^3
• 极化性: 30.42439 Å^3
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.01
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 5