methyl 2-[4-({6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)piperidin-1-yl]acetate

• ChemBase编号: 629717
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: c12nc(nc(c1cnn2C)NC1CCN(CC(=O)OC)CC1)C(C)(C)C
• Canonical SMILES: COC(=O)CN1CCC(CC1)Nc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C18H28N6O2/c1-18(2,3)17-21-15(13-10-19-23(4)16(13)22-17)20-12-6-8-24(9-7-12)11-14(25)26-5/h10,12H,6-9,11H2,1-5H3,(H,20,21,22)
• InChIKey: ZXHBBAMSMSQWNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-({6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)piperidin-1-yl]acetate
• IUPAC传统名: methyl 2-[4-({6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)piperidin-1-yl]acetate
• 别名: methyl {4-[(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-piperidinyl}acetate

理论计算性质

JChem

• Acid pKa: 18.456697
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.96410006
• LogD (pH = 7.4): 1.9043561
• Log P: 1.9494073
• 摩尔折射率: 113.0449 cm^3
• 极化性: 38.684464 Å^3
• 极化表面积: 85.17 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: 2.01
• LOG S: -2.54
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6