2-(morpholin-4-yl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-2-(pyridin-3-yl)acetamide

• ChemBase编号: 654349
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: c1(c(snn1)CNC(=O)C(N1CCOCC1)c1cnccc1)C(C)C
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCc1snnc1C(C)C
• InChI: InChI=1S/C17H23N5O2S/c1-12(2)15-14(25-21-20-15)11-19-17(23)16(13-4-3-5-18-10-13)22-6-8-24-9-7-22/h3-5,10,12,16H,6-9,11H2,1-2H3,(H,19,23)
• InChIKey: WGSKSXJZAWQRIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2-morpholin-4-yl-2-pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 13.01218
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3833624
• LogD (pH = 7.4): 1.4053969
• Log P: 1.4056852
• 摩尔折射率: 96.5547 cm^3
• 极化性: 37.0199 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.7
• LOG S: -1.13
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6