2-{4-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]morpholin-2-yl}ethan-1-amine

• ChemBase编号: 632010
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c12c(c(nc(n1)c1ncccc1)N1CC(OCC1)CCN)c(nn2C)C
• Canonical SMILES: NCCC1OCCN(C1)c1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C18H23N7O/c1-12-15-17(24(2)23-12)21-16(14-5-3-4-8-20-14)22-18(15)25-9-10-26-13(11-25)6-7-19/h3-5,8,13H,6-7,9-11,19H2,1-2H3
• InChIKey: HNCPWNVMSKMXRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]morpholin-2-yl}ethan-1-amine
• IUPAC传统名: 2-{4-[1,3-dimethyl-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]morpholin-2-yl}ethanamine
• 别名: (2-{4-[1,3-dimethyl-6-(2-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-2-morpholinyl}ethyl)amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7821704
• LogD (pH = 7.4): -1.1903251
• Log P: 1.4150252
• 摩尔折射率: 121.6817 cm^3
• 极化性: 38.77832 Å^3
• 极化表面积: 94.98 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: 6
• 质子供体: 1
• Log P: -0.19
• LOG S: -1.92
• 极化表面积: 94.98 Å^2
• 可自由旋转的化学键: 4