N-cyclopropyl-2-[4-({6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)piperidin-1-yl]acetamide

• ChemBase编号: 756241
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c12c(c(nc(n1)CC)NC1CCN(CC(=O)NC3CC3)CC1)cnn2C
• Canonical SMILES: CCc1nc(NC2CCN(CC2)CC(=O)NC2CC2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H27N7O/c1-3-15-22-17(14-10-19-24(2)18(14)23-15)21-13-6-8-25(9-7-13)11-16(26)20-12-4-5-12/h10,12-13H,3-9,11H2,1-2H3,(H,20,26)(H,21,22,23)
• InChIKey: XNLLIZRNFYGGJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.181226
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3512585
• LogD (pH = 7.4): 0.3509982
• Log P: 0.6164057
• 摩尔折射率: 113.1304 cm^3
• 极化性: 38.39797 Å^3
• 极化表面积: 87.97 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: 2
• Log P: 0.97
• LOG S: -2.63
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 6