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

• ChemBase编号: 578470
• 分子式: C21H29N7
• 平均质量: 379.50186
• 单一同位素质量: 379.24844396
• SMILES: c12nc(nc(c1cnn2C)NCC(N1CCCCC1)c1cnccc1)C(C)C
• Canonical SMILES: CC(c1nc(NCC(c2cccnc2)N2CCCCC2)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C21H29N7/c1-15(2)19-25-20(17-13-24-27(3)21(17)26-19)23-14-18(16-8-7-9-22-12-16)28-10-5-4-6-11-28/h7-9,12-13,15,18H,4-6,10-11,14H2,1-3H3,(H,23,25,26)
• InChIKey: WOOLPPZKBNFDPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.163067
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.28730288
• LogD (pH = 7.4): 2.0782022
• Log P: 3.064231
• 摩尔折射率: 124.5261 cm^3
• 极化性: 42.919342 Å^3
• 极化表面积: 71.76 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: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -1.55
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6