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

• ChemBase编号: 862579
• 分子式: C16H16N4OS2
• 平均质量: 344.45444
• 单一同位素质量: 344.07655315
• SMILES: c1(nc(sc1)c1cnccc1)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(C(=O)c1csc(n1)c1cccnc1)CCc1scnc1C
• InChI: InChI=1S/C16H16N4OS2/c1-11-14(23-10-18-11)5-7-20(2)16(21)13-9-22-15(19-13)12-4-3-6-17-8-12/h3-4,6,8-10H,5,7H2,1-2H3
• InChIKey: APAQMQDCZATHOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.046641
• LogD (pH = 7.4): 2.0585613
• Log P: 2.0587158
• 摩尔折射率: 101.7729 cm^3
• 极化性: 35.01381 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 1.26
• LOG S: -2.79
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5