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

• ChemBase编号: 852910
• 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)NCCNc1c(cncc1)C
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)NCCNc1ccncc1C
• InChI: InChI=1S/C16H16N4OS2/c1-11-9-17-5-4-12(11)18-6-7-19-15(21)13-10-23-16(20-13)14-3-2-8-22-14/h2-5,8-10H,6-7H2,1H3,(H,17,18)(H,19,21)
• InChIKey: CVOIKRCLVFLTRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.690409
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4797883
• LogD (pH = 7.4): 1.5321661
• Log P: 2.4643714
• 摩尔折射率: 104.0281 cm^3
• 极化性: 35.205994 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: 2.81
• LOG S: -4.11
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6