{3-ethyl-1-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl}methanol

• ChemBase编号: 496568
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(c2c(nc(n1)c1ccncc1)n(nc2)C)N1CC(CO)(CCC1)CC
• Canonical SMILES: CCC1(CO)CCCN(C1)c1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C19H24N6O/c1-3-19(13-26)7-4-10-25(12-19)18-15-11-21-24(2)17(15)22-16(23-18)14-5-8-20-9-6-14/h5-6,8-9,11,26H,3-4,7,10,12-13H2,1-2H3
• InChIKey: SFZSLSKAVJKVJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-ethyl-1-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl}methanol
• IUPAC传统名: {3-ethyl-1-[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl}methanol
• 别名: {3-ethyl-1-[1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.070992
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5528822
• LogD (pH = 7.4): 2.55494
• Log P: 2.5549664
• 摩尔折射率: 123.2897 cm^3
• 极化性: 39.091145 Å^3
• 极化表面积: 79.96 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: 1
• Log P: 1.06
• LOG S: -2.67
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 4