N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 690281
• 分子式: C15H14N4OS2
• 平均质量: 330.42786
• 单一同位素质量: 330.06090309
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NCc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)CNC(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C15H14N4OS2/c1-9-6-10(2)18-13(17-9)7-16-14(20)11-8-22-15(19-11)12-4-3-5-21-12/h3-6,8H,7H2,1-2H3,(H,16,20)
• InChIKey: ZXGUBXREJOAYIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• 别名: N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-2-(2-thienyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.439374
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.315622
• LogD (pH = 7.4): 2.3159199
• Log P: 2.3159237
• 摩尔折射率: 96.8316 cm^3
• 极化性: 33.113415 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.56
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4