N-({1-[ethyl(methyl)amino]cyclohexyl}methyl)-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 645589
• 分子式: C21H29N7
• 平均质量: 379.50186
• 单一同位素质量: 379.24844396
• SMILES: c12nc(nc(c1cnn2C)NCC1(N(CC)C)CCCCC1)c1ccncc1
• Canonical SMILES: CCN(C1(CCCCC1)CNc1nc(nc2c1cnn2C)c1ccncc1)C
• InChI: InChI=1S/C21H29N7/c1-4-27(2)21(10-6-5-7-11-21)15-23-19-17-14-24-28(3)20(17)26-18(25-19)16-8-12-22-13-9-16/h8-9,12-14H,4-7,10-11,15H2,1-3H3,(H,23,25,26)
• InChIKey: YVRCJLZRLFBOME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.040071
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5963704
• LogD (pH = 7.4): 0.42310593
• Log P: 2.9915173
• 摩尔折射率: 135.339 cm^3
• 极化性: 43.69545 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: 2.14
• LOG S: -2.79
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6