N-[2-methoxy-1-(pyridin-2-yl)ethyl]-1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 458335
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c12c(c(nc(n1)c1ncccc1)NC(c1ncccc1)COC)c(nn2C)C
• Canonical SMILES: COCC(c1ccccn1)Nc1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C20H21N7O/c1-13-17-19(23-16(12-28-3)14-8-4-6-10-21-14)24-18(15-9-5-7-11-22-15)25-20(17)27(2)26-13/h4-11,16H,12H2,1-3H3,(H,23,24,25)
• InChIKey: IGVRUGYFYPOWIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.532275
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.4326055
• LogD (pH = 7.4): 2.4338627
• Log P: 2.433879
• 摩尔折射率: 128.6093 cm^3
• 极化性: 41.148582 Å^3
• 极化表面积: 90.64 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: 1
• Log P: 0.32
• LOG S: -2.22
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 6