1-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3-ethylpiperidin-3-ol

• ChemBase编号: 518544
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c12c(c(nc(n1)c1ncccc1)N1CC(O)(CCC1)CC)c(nn2C)C
• Canonical SMILES: CCC1(O)CCCN(C1)c1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C19H24N6O/c1-4-19(26)9-7-11-25(12-19)18-15-13(2)23-24(3)17(15)21-16(22-18)14-8-5-6-10-20-14/h5-6,8,10,26H,4,7,9,11-12H2,1-3H3
• InChIKey: YOFBEBSBVURCQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3-ethylpiperidin-3-ol
• IUPAC传统名: 1-[1,3-dimethyl-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-3-ethylpiperidin-3-ol
• 别名: 1-[1,3-dimethyl-6-(2-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3-ethyl-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.402925
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.763994
• LogD (pH = 7.4): 2.7648182
• Log P: 2.7648287
• 摩尔折射率: 122.7875 cm^3
• 极化性: 39.02033 Å^3
• 极化表面积: 79.96 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: 1.28
• LOG S: -2.86
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 3