2-{4-[6-amino-2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-1-yl}-N-(2-ethyl-2H-1,2,3-triazol-4-yl)acetamide

• ChemBase编号: 774637
• 分子式: C15H20N10O
• 平均质量: 356.3857
• 单一同位素质量: 356.18215531
• SMILES: c1(nc(cc(c2cn(nc2)CC(=O)Nc2nn(nc2)CC)n1)N)N(C)C
• Canonical SMILES: CCn1ncc(n1)NC(=O)Cn1ncc(c1)c1cc(N)nc(n1)N(C)C
• InChI: InChI=1S/C15H20N10O/c1-4-25-18-7-13(22-25)21-14(26)9-24-8-10(6-17-24)11-5-12(16)20-15(19-11)23(2)3/h5-8H,4,9H2,1-3H3,(H2,16,19,20)(H,21,22,26)
• InChIKey: MUYVAQYTRMJZOL-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-(2-ethyl-2H-1,2,3-triazol-4-yl)acetamide
• IUPAC传统名: 2-{4-[6-amino-2-(dimethylamino)pyrimidin-4-yl]pyrazol-1-yl}-N-(2-ethyl-1,2,3-triazol-4-yl)acetamide
• 别名: 2-{4-[6-amino-2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-1-yl}-N-(2-ethyl-2H-1,2,3-triazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.82678
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.054694537
• LogD (pH = 7.4): 0.6607546
• Log P: 0.6787433
• 摩尔折射率: 123.0344 cm^3
• 极化性: 36.301785 Å^3
• 极化表面积: 132.67 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: 6
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.41
• 极化表面积: 132.67 Å^2
• 可自由旋转的化学键: 6