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

• ChemBase编号: 382876
• 分子式: C19H22N8
• 平均质量: 362.43158
• 单一同位素质量: 362.19674274
• SMILES: c12nc(nc(c1cnn2C)NC(c1n(ccn1)C)C(C)C)c1cnccc1
• Canonical SMILES: CC(C(c1nccn1C)Nc1nc(nc2c1cnn2C)c1cccnc1)C
• InChI: InChI=1S/C19H22N8/c1-12(2)15(19-21-8-9-26(19)3)23-17-14-11-22-27(4)18(14)25-16(24-17)13-6-5-7-20-10-13/h5-12,15H,1-4H3,(H,23,24,25)
• InChIKey: YCZFVJCVMQPYHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.5097005
• 摩尔折射率: 126.9481 cm^3
• 极化性: 40.003994 Å^3
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.027516
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9744767
• LogD (pH = 7.4): 2.4943755

Provided by Chembridge

• Log P: 0.69
• LOG S: -2.43
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1