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

• ChemBase编号: 498873
• 分子式: C17H23N9O
• 平均质量: 369.42422
• 单一同位素质量: 369.2025564
• SMILES: c1(nnn(c1)CC)NC(=O)Cn1ncc(c2nc(nc(c2)CC)N(C)C)c1
• Canonical SMILES: CCn1nnc(c1)NC(=O)Cn1ncc(c1)c1cc(CC)nc(n1)N(C)C
• InChI: InChI=1S/C17H23N9O/c1-5-13-7-14(20-17(19-13)24(3)4)12-8-18-26(9-12)11-16(27)21-15-10-25(6-2)23-22-15/h7-10H,5-6,11H2,1-4H3,(H,21,27)
• InChIKey: QBFIQUKBRYDULF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-1H-pyrazol-1-yl}-N-(1-ethyl-1H-1,2,3-triazol-4-yl)acetamide
• IUPAC传统名: 2-{4-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]pyrazol-1-yl}-N-(1-ethyl-1,2,3-triazol-4-yl)acetamide
• 别名: 2-{4-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-1H-pyrazol-1-yl}-N-(1-ethyl-1H-1,2,3-triazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.843523
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0332344
• LogD (pH = 7.4): 2.0397084
• Log P: 2.039942
• 摩尔折射率: 126.6673 cm^3
• 极化性: 38.76108 Å^3
• 极化表面积: 106.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.97
• 极化表面积: 106.65 Å^2
• 可自由旋转的化学键: 7