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

• ChemBase编号: 684891
• 分子式: C14H20N8O
• 平均质量: 316.3616
• 单一同位素质量: 316.1760073
• SMILES: c1(N2CCN(C(=O)Nc3[nH]c(nn3)C)CC2)nc(cc(n1)C)C
• Canonical SMILES: Cc1nnc([nH]1)NC(=O)N1CCN(CC1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C14H20N8O/c1-9-8-10(2)16-13(15-9)21-4-6-22(7-5-21)14(23)18-12-17-11(3)19-20-12/h8H,4-7H2,1-3H3,(H2,17,18,19,20,23)
• InChIKey: KUNWDDKGQPZIGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.791533
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.30645278
• LogD (pH = 7.4): -0.21252556
• Log P: -0.19058838
• 摩尔折射率: 88.818 cm^3
• 极化性: 31.399233 Å^3
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.18
• LOG S: -2.66
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 2