1,3-dimethyl-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 578070
• 分子式: C15H21N7
• 平均质量: 299.37414
• 单一同位素质量: 299.18584371
• SMILES: c12c(NC(c3n(ccn3)C)C(C)C)ncnc1n(nc2C)C
• Canonical SMILES: CC(C(c1nccn1C)Nc1ncnc2c1c(C)nn2C)C
• InChI: InChI=1S/C15H21N7/c1-9(2)12(15-16-6-7-21(15)4)19-13-11-10(3)20-22(5)14(11)18-8-17-13/h6-9,12H,1-5H3,(H,17,18,19)
• InChIKey: PIGBRHAENAPYEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,3-dimethyl-N-[2-methyl-1-(1-methylimidazol-2-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,3-dimethyl-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.975412
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11180351
• LogD (pH = 7.4): 1.3756574
• Log P: 1.4216464
• 摩尔折射率: 98.2854 cm^3
• 极化性: 32.387604 Å^3
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.48
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 4