2-ethyl-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 408995
• 分子式: C16H16N4OS2
• 平均质量: 344.45444
• 单一同位素质量: 344.07655315
• SMILES: n1c(scc1CN(C(=O)c1cnc(nc1)CC)C)c1sccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C16H16N4OS2/c1-3-14-17-7-11(8-18-14)16(21)20(2)9-12-10-23-15(19-12)13-5-4-6-22-13/h4-8,10H,3,9H2,1-2H3
• InChIKey: QAJDEHPYVYKAQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-methyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6126013
• LogD (pH = 7.4): 2.6126392
• Log P: 2.6126397
• 摩尔折射率: 102.1357 cm^3
• 极化性: 35.01189 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: 1.64
• LOG S: -3.11
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5