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

• ChemBase编号: 602811
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c12nc(nc(c1cnn2C)NCC1OCCOC1)C1CCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCC1COCCO1)C1CCCC1
• InChI: InChI=1S/C16H23N5O2/c1-21-16-13(9-18-21)15(17-8-12-10-22-6-7-23-12)19-14(20-16)11-4-2-3-5-11/h9,11-12H,2-8,10H2,1H3,(H,17,19,20)
• InChIKey: XGONDLPLZJYQSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.588158
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7342448
• LogD (pH = 7.4): 1.7343622
• Log P: 1.7343638
• 摩尔折射率: 99.4271 cm^3
• 极化性: 33.37506 Å^3
• 极化表面积: 74.09 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: 1
• Log P: 1.23
• LOG S: -2.56
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 4