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

• ChemBase编号: 626927
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: c1(c(nc(s1)NCC)C)C(=O)NCCc1nc(no1)c1ncccc1
• Canonical SMILES: CCNc1nc(c(s1)C(=O)NCCc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C16H18N6O2S/c1-3-17-16-20-10(2)13(25-16)15(23)19-9-7-12-21-14(22-24-12)11-6-4-5-8-18-11/h4-6,8H,3,7,9H2,1-2H3,(H,17,20)(H,19,23)
• InChIKey: VVESXHGISUSFSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.341414
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9511101
• LogD (pH = 7.4): 1.9513012
• Log P: 1.9513037
• 摩尔折射率: 106.1701 cm^3
• 极化性: 35.383793 Å^3
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.74
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 7