1-(2-{[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)piperidine-3-carboxamide

• ChemBase编号: 469384
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: c12nc(nc(c1cnn2C)NCCN1CC(C(=O)N)CCC1)c1cnccc1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNc1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C19H24N8O/c1-26-19-15(11-23-26)18(24-17(25-19)13-4-2-6-21-10-13)22-7-9-27-8-3-5-14(12-27)16(20)28/h2,4,6,10-11,14H,3,5,7-9,12H2,1H3,(H2,20,28)(H,22,24,25)
• InChIKey: IUBJWUXOTMDBCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(2-{[1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)piperidine-3-carboxamide
• 别名: 1-(2-{[1-methyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.311974
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.6735075
• LogD (pH = 7.4): -0.9800899
• Log P: 0.5521033
• 摩尔折射率: 129.7367 cm^3
• 极化性: 41.211136 Å^3
• 极化表面积: 114.85 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: 2
• Log P: -0.7
• LOG S: -2.69
• 极化表面积: 114.85 Å^2
• 可自由旋转的化学键: 6