2-{4-[6-amino-2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-1-yl}-N-(1-ethyl-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 823230
• 分子式: C16H21N9O
• 平均质量: 355.39764
• 单一同位素质量: 355.18690634
• SMILES: c1(nc(cc(c2cn(nc2)CC(=O)Nc2n(ncc2)CC)n1)N)N(C)C
• Canonical SMILES: CCn1nccc1NC(=O)Cn1ncc(c1)c1cc(N)nc(n1)N(C)C
• InChI: InChI=1S/C16H21N9O/c1-4-25-14(5-6-18-25)22-15(26)10-24-9-11(8-19-24)12-7-13(17)21-16(20-12)23(2)3/h5-9H,4,10H2,1-3H3,(H,22,26)(H2,17,20,21)
• InChIKey: ZQBNIFTXBIGDIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[6-amino-2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-1-yl}-N-(1-ethyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-{4-[6-amino-2-(dimethylamino)pyrimidin-4-yl]pyrazol-1-yl}-N-(2-ethylpyrazol-3-yl)acetamide
• 别名: 2-{4-[6-amino-2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-1-yl}-N-(1-ethyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.055644
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.22515264
• LogD (pH = 7.4): 0.8314408
• Log P: 0.8492769
• 摩尔折射率: 123.0456 cm^3
• 极化性: 37.16467 Å^3
• 极化表面积: 119.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.65
• 极化表面积: 119.78 Å^2
• 可自由旋转的化学键: 6