1-methyl-6-(pyridin-4-yl)-N-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 850159
• 分子式: C17H15N7
• 平均质量: 317.3479
• 单一同位素质量: 317.13889352
• SMILES: c12nc(nc(c1cnn2C)NCc1ccncc1)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1ccncc1)c1ccncc1
• InChI: InChI=1S/C17H15N7/c1-24-17-14(11-21-24)16(20-10-12-2-6-18-7-3-12)22-15(23-17)13-4-8-19-9-5-13/h2-9,11H,10H2,1H3,(H,20,22,23)
• InChIKey: MGJXMQLDYKVMSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.524221
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5185869
• LogD (pH = 7.4): 1.6296221
• Log P: 1.6312815
• 摩尔折射率: 114.1232 cm^3
• 极化性: 35.004498 Å^3
• 极化表面积: 81.41 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: -0.03
• LOG S: -1.21
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 4