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

• ChemBase编号: 347377
• 分子式: C14H22N6O
• 平均质量: 290.36408
• 单一同位素质量: 290.18550935
• SMILES: c12c(c(nc(n1)CC)NCCN1CCOCC1)cnn2C
• Canonical SMILES: CCc1nc(NCCN2CCOCC2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C14H22N6O/c1-3-12-17-13(11-10-16-19(2)14(11)18-12)15-4-5-20-6-8-21-9-7-20/h10H,3-9H2,1-2H3,(H,15,17,18)
• InChIKey: WSWJZXABMZNKMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.66734
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.15819485
• LogD (pH = 7.4): 0.83482265
• Log P: 0.88688105
• 摩尔折射率: 94.7582 cm^3
• 极化性: 31.24066 Å^3
• 极化表面积: 68.1 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: 5
• 质子供体: 1
• Log P: 0.29
• LOG S: -1.87
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 5