6-tert-butyl-1-methyl-N-[2-(pyridin-2-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 794858
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: c12nc(nc(c1cnn2C)NCCc1ncccc1)C(C)(C)C
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCc1ccccn1)C(C)(C)C
• InChI: InChI=1S/C17H22N6/c1-17(2,3)16-21-14(13-11-20-23(4)15(13)22-16)19-10-8-12-7-5-6-9-18-12/h5-7,9,11H,8,10H2,1-4H3,(H,19,21,22)
• InChIKey: VCZVURVJLOPNGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-1-methyl-N-[2-(pyridin-2-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-tert-butyl-1-methyl-N-[2-(pyridin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-tert-butyl-1-methyl-N-[2-(2-pyridinyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.126928
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8975902
• LogD (pH = 7.4): 3.1428204
• Log P: 3.1471455
• 摩尔折射率: 103.373 cm^3
• 极化性: 34.67877 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -1.99
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5