4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-N-(1,2,3-thiadiazol-5-yl)benzamide

• ChemBase编号: 339677
• 分子式: C18H19N7OS
• 平均质量: 381.45476
• 单一同位素质量: 381.13717926
• SMILES: c1(NC(=O)c2ccc(CN3CCN(c4ncccn4)CC3)cc2)snnc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCN(CC1)c1ncccn1)Nc1cnns1
• InChI: InChI=1S/C18H19N7OS/c26-17(22-16-12-21-23-27-16)15-4-2-14(3-5-15)13-24-8-10-25(11-9-24)18-19-6-1-7-20-18/h1-7,12H,8-11,13H2,(H,22,26)
• InChIKey: PWNMPGYRWFQNNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-N-(1,2,3-thiadiazol-5-yl)benzamide
• IUPAC传统名: 4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-N-(1,2,3-thiadiazol-5-yl)benzamide
• 别名: 4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-N-1,2,3-thiadiazol-5-ylbenzamide

理论计算性质

JChem

• Acid pKa: 12.002492
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.6139429
• LogD (pH = 7.4): 2.0658133
• Log P: 2.2547765
• 摩尔折射率: 106.751 cm^3
• 极化性: 38.85649 Å^3
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.59
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 5