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

• ChemBase编号: 419508
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: c12c(c(nc(n1)CC)NC(c1ncccc1)COC)cnn2C
• Canonical SMILES: COCC(c1ccccn1)Nc1nc(CC)nc2c1cnn2C
• InChI: InChI=1S/C16H20N6O/c1-4-14-20-15(11-9-18-22(2)16(11)21-14)19-13(10-23-3)12-7-5-6-8-17-12/h5-9,13H,4,10H2,1-3H3,(H,19,20,21)
• InChIKey: JTRRNICEIIKNPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.894846
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7579836
• LogD (pH = 7.4): 1.8835768
• Log P: 1.8854353
• 摩尔折射率: 100.3869 cm^3
• 极化性: 33.606144 Å^3
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.59
• LOG S: -0.68
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 6