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

• ChemBase编号: 432681
• 分子式: C20H22N6OS
• 平均质量: 394.49328
• 单一同位素质量: 394.15758035
• SMILES: n1c(NC(=O)N2CCN(c3cc(nc(c3)C)C)CC2)snc1c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1cc(C)nc(c1)C)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C20H22N6OS/c1-14-12-17(13-15(2)21-14)25-8-10-26(11-9-25)20(27)23-19-22-18(24-28-19)16-6-4-3-5-7-16/h3-7,12-13H,8-11H2,1-2H3,(H,22,23,24,27)
• InChIKey: MOKOUQPELPOAPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.265288
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7169846
• LogD (pH = 7.4): 2.0788102
• Log P: 3.4704194
• 摩尔折射率: 122.8719 cm^3
• 极化性: 41.71203 Å^3
• 极化表面积: 74.25 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: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.53
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 3