4-(5,6-dimethylpyrimidin-4-yl)-N-[3-(4H-1,2,4-triazol-4-yl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 339617
• 分子式: C19H22N8O
• 平均质量: 378.43098
• 单一同位素质量: 378.19165736
• SMILES: c1(c(c(ncn1)C)C)N1CCN(C(=O)Nc2cc(n3cnnc3)ccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncnc(c1C)C)Nc1cccc(c1)n1cnnc1
• InChI: InChI=1S/C19H22N8O/c1-14-15(2)20-11-21-18(14)25-6-8-26(9-7-25)19(28)24-16-4-3-5-17(10-16)27-12-22-23-13-27/h3-5,10-13H,6-9H2,1-2H3,(H,24,28)
• InChIKey: NVNOFPLVZPXBFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5,6-dimethylpyrimidin-4-yl)-N-[3-(4H-1,2,4-triazol-4-yl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-(5,6-dimethylpyrimidin-4-yl)-N-[3-(1,2,4-triazol-4-yl)phenyl]piperazine-1-carboxamide
• 别名: 4-(5,6-dimethylpyrimidin-4-yl)-N-[3-(4H-1,2,4-triazol-4-yl)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.2071705
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7204629
• LogD (pH = 7.4): 1.1710193
• Log P: 1.1814542
• 摩尔折射率: 120.7148 cm^3
• 极化性: 39.826225 Å^3
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.29
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 3