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

• ChemBase编号: 774699
• 分子式: C14H18N4OS
• 平均质量: 290.38392
• 单一同位素质量: 290.12013222
• SMILES: c1(c(nc(s1)C)CC)C(=O)NCCNc1cnccc1
• Canonical SMILES: CCc1nc(sc1C(=O)NCCNc1cccnc1)C
• InChI: InChI=1S/C14H18N4OS/c1-3-12-13(20-10(2)18-12)14(19)17-8-7-16-11-5-4-6-15-9-11/h4-6,9,16H,3,7-8H2,1-2H3,(H,17,19)
• InChIKey: XLYILWCASFRLTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.876597
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.57405096
• LogD (pH = 7.4): 0.845209
• Log P: 0.8505917
• 摩尔折射率: 80.8106 cm^3
• 极化性: 29.860567 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 0.15
• LOG S: -2.76
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6