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

• ChemBase编号: 547882
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: c12c(c(nc(n1)CCC)NCC(N1CCOCC1)c1ncccc1)cnn2C
• Canonical SMILES: CCCc1nc(NCC(c2ccccn2)N2CCOCC2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C20H27N7O/c1-3-6-18-24-19(15-13-23-26(2)20(15)25-18)22-14-17(16-7-4-5-8-21-16)27-9-11-28-12-10-27/h4-5,7-8,13,17H,3,6,9-12,14H2,1-2H3,(H,22,24,25)
• InChIKey: UZOIRPAQICPSDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.091064
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8349679
• LogD (pH = 7.4): 2.1279356
• Log P: 2.1330163
• 摩尔折射率: 121.038 cm^3
• 极化性: 41.768787 Å^3
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.82
• LOG S: -1.09
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 7