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

• ChemBase编号: 721540
• 分子式: C20H24N8
• 平均质量: 376.45816
• 单一同位素质量: 376.21239281
• SMILES: c12c(c(nc(n1)c1ncccc1)NC(c1n(ccn1)C)C(C)C)c(nn2C)C
• Canonical SMILES: CC(C(c1nccn1C)Nc1nc(nc2c1c(C)nn2C)c1ccccn1)C
• InChI: InChI=1S/C20H24N8/c1-12(2)16(20-22-10-11-27(20)4)23-18-15-13(3)26-28(5)19(15)25-17(24-18)14-8-6-7-9-21-14/h6-12,16H,1-5H3,(H,23,24,25)
• InChIKey: VRVLGOSDODPXEK-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]-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,3-dimethyl-N-[2-methyl-1-(1-methylimidazol-2-yl)propyl]-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,3-dimethyl-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-6-(2-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.8352
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5703828
• LogD (pH = 7.4): 3.082319
• Log P: 3.0975413
• 摩尔折射率: 131.1676 cm^3
• 极化性: 41.77355 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.93
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 5