N-{1-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-yl}acetamide

• ChemBase编号: 708770
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c12c(c(nc(n1)c1ncccc1)N1CCC(NC(=O)C)CC1)c(nn2C)C
• Canonical SMILES: CC(=O)NC1CCN(CC1)c1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C19H23N7O/c1-12-16-18(25(3)24-12)22-17(15-6-4-5-9-20-15)23-19(16)26-10-7-14(8-11-26)21-13(2)27/h4-6,9,14H,7-8,10-11H2,1-3H3,(H,21,27)
• InChIKey: LVEBVAQOLYKMDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-yl}acetamide
• IUPAC传统名: N-{1-[1,3-dimethyl-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-yl}acetamide
• 别名: N-[1-(1,3-dimethyl-6-pyridin-2-yl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.422801
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4836117
• LogD (pH = 7.4): 1.4844822
• Log P: 1.4844933
• 摩尔折射率: 124.9474 cm^3
• 极化性: 39.610962 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.4
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 3