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

• ChemBase编号: 491989
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c12c(c(nc(n1)c1ncccc1)N1CC(OCC1)CN)c(nn2C)C
• Canonical SMILES: NCC1OCCN(C1)c1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C17H21N7O/c1-11-14-16(23(2)22-11)20-15(13-5-3-4-6-19-13)21-17(14)24-7-8-25-12(9-18)10-24/h3-6,12H,7-10,18H2,1-2H3
• InChIKey: NMWXWIRHDIBRKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7204438
• LogD (pH = 7.4): -0.3467719
• Log P: 1.3419698
• 摩尔折射率: 116.8163 cm^3
• 极化性: 36.937073 Å^3
• 极化表面积: 94.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.46
• LOG S: -1.58
• 极化表面积: 94.98 Å^2
• 可自由旋转的化学键: 3