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

• ChemBase编号: 392424
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: c12c(c(nc(n1)c1ccncc1)N(CC(N1CCOCC1)C)C)c(nn2C)C
• Canonical SMILES: CC(N1CCOCC1)CN(c1nc(nc2c1c(C)nn2C)c1ccncc1)C
• InChI: InChI=1S/C20H27N7O/c1-14(27-9-11-28-12-10-27)13-25(3)19-17-15(2)24-26(4)20(17)23-18(22-19)16-5-7-21-8-6-16/h5-8,14H,9-13H2,1-4H3
• InChIKey: VMOAPIZXSYPKNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.44328988
• LogD (pH = 7.4): 1.9098213
• Log P: 2.1044974
• 摩尔折射率: 132.0062 cm^3
• 极化性: 42.452698 Å^3
• 极化表面积: 72.2 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: 0
• Log P: 0.92
• LOG S: -1.76
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 5