1-methyl-N-[2-(4-phenylpyrimidin-2-yl)ethyl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 838356
• 分子式: C21H23N7
• 平均质量: 373.45422
• 单一同位素质量: 373.20149377
• SMILES: c12c(c(nc(n1)CCC)NCCc1nc(c3ccccc3)ccn1)cnn2C
• Canonical SMILES: CCCc1nc(NCCc2nccc(n2)c2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C21H23N7/c1-3-7-19-26-20(16-14-24-28(2)21(16)27-19)23-13-11-18-22-12-10-17(25-18)15-8-5-4-6-9-15/h4-6,8-10,12,14H,3,7,11,13H2,1-2H3,(H,23,26,27)
• InChIKey: WIPVCDBADVZASF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(4-phenylpyrimidin-2-yl)ethyl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-N-[2-(4-phenylpyrimidin-2-yl)ethyl]-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-N-[2-(4-phenylpyrimidin-2-yl)ethyl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.073895
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.1034355
• LogD (pH = 7.4): 4.1043735
• Log P: 4.1043854
• 摩尔折射率: 122.5168 cm^3
• 极化性: 42.917656 Å^3
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -5.17
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 7