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

• ChemBase编号: 591991
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c12nc(nc(c1cnn2C)NCCN1CCOCC1)c1cnccc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCN1CCOCC1)c1cccnc1
• InChI: InChI=1S/C17H21N7O/c1-23-17-14(12-20-23)16(19-5-6-24-7-9-25-10-8-24)21-15(22-17)13-3-2-4-18-11-13/h2-4,11-12H,5-10H2,1H3,(H,19,21,22)
• InChIKey: PGOUHLBAAMWXDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.38029
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.395328
• LogD (pH = 7.4): 0.7666556
• Log P: 0.84748363
• 摩尔折射率: 118.7611 cm^3
• 极化性: 37.009697 Å^3
• 极化表面积: 80.99 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: 6
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.19
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 5