4-(6-ethylpyrimidin-4-yl)-N-(1,2,3-thiadiazol-5-yl)piperazine-1-carboxamide

• ChemBase编号: 516265
• 分子式: C13H17N7OS
• 平均质量: 319.38538
• 单一同位素质量: 319.1215292
• SMILES: C(=O)(Nc1snnc1)N1CCN(c2cc(ncn2)CC)CC1
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)C(=O)Nc1cnns1
• InChI: InChI=1S/C13H17N7OS/c1-2-10-7-11(15-9-14-10)19-3-5-20(6-4-19)13(21)17-12-8-16-18-22-12/h7-9H,2-6H2,1H3,(H,17,21)
• InChIKey: QWFYHPUWSJHELC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-ethylpyrimidin-4-yl)-N-(1,2,3-thiadiazol-5-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(6-ethylpyrimidin-4-yl)-N-(1,2,3-thiadiazol-5-yl)piperazine-1-carboxamide
• 别名: 4-(6-ethylpyrimidin-4-yl)-N-1,2,3-thiadiazol-5-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.478463
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8696452
• LogD (pH = 7.4): 1.3070917
• Log P: 1.3205893
• 摩尔折射率: 85.5938 cm^3
• 极化性: 30.741625 Å^3
• 极化表面积: 87.14 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: -0.08
• LOG S: -2.77
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 3