4-{4-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl}pyridine

• ChemBase编号: 402791
• 分子式: C20H22N8
• 平均质量: 374.44228
• 单一同位素质量: 374.19674274
• SMILES: c1(c2c(nc(n1)c1ccncc1)n(nc2)C)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2N1CCCC(C1)Cn1cncc1)c1ccncc1
• InChI: InChI=1S/C20H22N8/c1-26-19-17(11-23-26)20(25-18(24-19)16-4-6-21-7-5-16)28-9-2-3-15(13-28)12-27-10-8-22-14-27/h4-8,10-11,14-15H,2-3,9,12-13H2,1H3
• InChIKey: QJQGKYALECHTBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl}pyridine
• IUPAC传统名: 4-{4-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl}pyridine
• 别名: 4-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-1-methyl-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4841162
• LogD (pH = 7.4): 2.0606606
• Log P: 2.136422
• 摩尔折射率: 129.994 cm^3
• 极化性: 41.117104 Å^3
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.5
• LOG S: -4.53
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 4