4-methyl-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 455807
• 分子式: C19H21N7OS
• 平均质量: 395.48134
• 单一同位素质量: 395.15282933
• SMILES: c1(c(nns1)C)C(=O)NCc1c(N2CCN(c3ncccc3)CC2)nccc1
• Canonical SMILES: O=C(c1snnc1C)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C19H21N7OS/c1-14-17(28-24-23-14)19(27)22-13-15-5-4-8-21-18(15)26-11-9-25(10-12-26)16-6-2-3-7-20-16/h2-8H,9-13H2,1H3,(H,22,27)
• InChIKey: QCCBLUYEHLSPAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: 4-methyl-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)-1,2,3-thiadiazole-5-carboxamide
• 别名: 4-methyl-N-({2-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridinyl}methyl)-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.445138
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.6776743
• LogD (pH = 7.4): 2.1591332
• Log P: 2.2244363
• 摩尔折射率: 110.6097 cm^3
• 极化性: 40.06192 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: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -5.46
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 5