N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 710833
• 分子式: C16H16N4OS2
• 平均质量: 344.45444
• 单一同位素质量: 344.07655315
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NCCNc1ncccc1C
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)NCCNc1ncccc1C
• InChI: InChI=1S/C16H16N4OS2/c1-11-4-2-6-17-14(11)18-7-8-19-15(21)12-10-23-16(20-12)13-5-3-9-22-13/h2-6,9-10H,7-8H2,1H3,(H,17,18)(H,19,21)
• InChIKey: MJDMXEKXMWQTIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• 别名: N-{2-[(3-methyl-2-pyridinyl)amino]ethyl}-2-(2-thienyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.690395
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8059809
• LogD (pH = 7.4): 2.8883586
• Log P: 3.058829
• 摩尔折射率: 104.3416 cm^3
• 极化性: 35.210114 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: 2.8
• LOG S: -4.1
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6