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

• ChemBase编号: 645908
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: c12nc(nc(c1cnn2C)NCCc1cnccc1)C(C)(C)C
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCc1cccnc1)C(C)(C)C
• InChI: InChI=1S/C17H22N6/c1-17(2,3)16-21-14(13-11-20-23(4)15(13)22-16)19-9-7-12-6-5-8-18-10-12/h5-6,8,10-11H,7,9H2,1-4H3,(H,19,21,22)
• InChIKey: VNVSSFOMCNXYPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.226337
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8109696
• LogD (pH = 7.4): 3.0666587
• Log P: 3.0715542
• 摩尔折射率: 103.9508 cm^3
• 极化性: 34.6782 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