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

• ChemBase编号: 753871
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c12c(c(nc(n1)CC)NCC(N1CCOCC1)c1ccncc1)cnn2C
• Canonical SMILES: CCc1nc(NCC(c2ccncc2)N2CCOCC2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H25N7O/c1-3-17-23-18(15-12-22-25(2)19(15)24-17)21-13-16(14-4-6-20-7-5-14)26-8-10-27-11-9-26/h4-7,12,16H,3,8-11,13H2,1-2H3,(H,21,23,24)
• InChIKey: RKHFBMVTFMUWCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.194036
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.56930315
• LogD (pH = 7.4): 1.4079769
• Log P: 1.4396653
• 摩尔折射率: 116.8841 cm^3
• 极化性: 39.927094 Å^3
• 极化表面积: 80.99 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: 6
• 质子供体: 1
• Log P: 0.29
• LOG S: -1.13
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 6