2-{[1,3-dimethyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}acetamide

• ChemBase编号: 608887
• 分子式: C14H15N7O
• 平均质量: 297.3152
• 单一同位素质量: 297.13380814
• SMILES: c12c(c(nc(n1)c1cnccc1)NCC(=O)N)c(nn2C)C
• Canonical SMILES: NC(=O)CNc1nc(nc2c1c(C)nn2C)c1cccnc1
• InChI: InChI=1S/C14H15N7O/c1-8-11-13(17-7-10(15)22)18-12(9-4-3-5-16-6-9)19-14(11)21(2)20-8/h3-6H,7H2,1-2H3,(H2,15,22)(H,17,18,19)
• InChIKey: SCXSPAXVBCYJIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1,3-dimethyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}acetamide
• IUPAC传统名: 2-{[1,3-dimethyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}acetamide
• 别名: N~2~-[1,3-dimethyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]glycinamide

理论计算性质

JChem

• Acid pKa: 14.777869
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.06393063
• LogD (pH = 7.4): 0.072096884
• Log P: 0.072202206
• 摩尔折射率: 104.1658 cm^3
• 极化性: 31.13207 Å^3
• 极化表面积: 111.61 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: 5
• 质子供体: 2
• Log P: -0.46
• LOG S: -2.29
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 4