1-[1,3-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 410713
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c12c(c(nc(n1)c1ccncc1)N1CC(C(=O)N)CCC1)c(nn2C)C
• Canonical SMILES: NC(=O)C1CCCN(C1)c1nc(nc2c1c(C)nn2C)c1ccncc1
• InChI: InChI=1S/C18H21N7O/c1-11-14-17(24(2)23-11)21-16(12-5-7-20-8-6-12)22-18(14)25-9-3-4-13(10-25)15(19)26/h5-8,13H,3-4,9-10H2,1-2H3,(H2,19,26)
• InChIKey: ZFEQIMKIUDSUPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.922963
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.381735
• LogD (pH = 7.4): 1.3975502
• Log P: 1.3977551
• 摩尔折射率: 120.5439 cm^3
• 极化性: 37.76134 Å^3
• 极化表面积: 102.82 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: -0.38
• LOG S: -2.75
• 极化表面积: 102.82 Å^2
• 可自由旋转的化学键: 3