N-methyl-2-(methylamino)-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 470342
• 分子式: C14H14N6O2S
• 平均质量: 330.36496
• 单一同位素质量: 330.08989472
• SMILES: c1(nc(sc1)NC)C(=O)N(Cc1nc(no1)c1ncccc1)C
• Canonical SMILES: CNc1scc(n1)C(=O)N(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C14H14N6O2S/c1-15-14-17-10(8-23-14)13(21)20(2)7-11-18-12(19-22-11)9-5-3-4-6-16-9/h3-6,8H,7H2,1-2H3,(H,15,17)
• InChIKey: JIJQAVVWRHRBFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.207577
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6591069
• LogD (pH = 7.4): 1.6591146
• Log P: 1.6591147
• 摩尔折射率: 96.8712 cm^3
• 极化性: 31.802158 Å^3
• 极化表面积: 97.04 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: -0.49
• LOG S: -2.5
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 5