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

• ChemBase编号: 655117
• 分子式: C19H23FN6
• 平均质量: 354.4245232
• 单一同位素质量: 354.19682299
• SMILES: c12c(c(nc(n1)C)NCC(N1CCCC1)c1ccc(cc1)F)cnn2C
• Canonical SMILES: Fc1ccc(cc1)C(N1CCCC1)CNc1nc(C)nc2c1cnn2C
• InChI: InChI=1S/C19H23FN6/c1-13-23-18(16-11-22-25(2)19(16)24-13)21-12-17(26-9-3-4-10-26)14-5-7-15(20)8-6-14/h5-8,11,17H,3-4,9-10,12H2,1-2H3,(H,21,23,24)
• InChIKey: YRLHFDWYLDKWMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.22229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.008085657
• LogD (pH = 7.4): 1.8007833
• Log P: 2.8390982
• 摩尔折射率: 113.097 cm^3
• 极化性: 37.94524 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.61
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5