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

• ChemBase编号: 847327
• 分子式: C19H19N7
• 平均质量: 345.40106
• 单一同位素质量: 345.17019364
• SMILES: n1n(c2c(c1C)c(ncn2)NCCc1nc(c2ccccc2)ccn1)C
• Canonical SMILES: Cc1nn(c2c1c(NCCc1nccc(n1)c1ccccc1)ncn2)C
• InChI: InChI=1S/C19H19N7/c1-13-17-18(22-12-23-19(17)26(2)25-13)21-11-9-16-20-10-8-15(24-16)14-6-4-3-5-7-14/h3-8,10,12H,9,11H2,1-2H3,(H,21,22,23)
• InChIKey: BYSAVYDQFPYVBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-[2-(4-phenylpyrimidin-2-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,3-dimethyl-N-[2-(4-phenylpyrimidin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,3-dimethyl-N-[2-(4-phenyl-2-pyrimidinyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.703568
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7576044
• LogD (pH = 7.4): 2.5995176
• Log P: 2.6357071
• 摩尔折射率: 113.256 cm^3
• 极化性: 39.226585 Å^3
• 极化表面积: 81.41 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: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.73
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5