2-[(6-methyl-2-propylpyrimidin-4-yl)amino]-N-(1,3-thiazol-2-yl)acetamide

• ChemBase编号: 860336
• 分子式: C13H17N5OS
• 平均质量: 291.37198
• 单一同位素质量: 291.11538119
• SMILES: c1(NC(=O)CNc2nc(nc(c2)C)CCC)nccs1
• Canonical SMILES: CCCc1nc(NCC(=O)Nc2nccs2)cc(n1)C
• InChI: InChI=1S/C13H17N5OS/c1-3-4-10-16-9(2)7-11(17-10)15-8-12(19)18-13-14-5-6-20-13/h5-7H,3-4,8H2,1-2H3,(H,14,18,19)(H,15,16,17)
• InChIKey: KEOJBVRJHFURKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-methyl-2-propylpyrimidin-4-yl)amino]-N-(1,3-thiazol-2-yl)acetamide
• IUPAC传统名: 2-[(6-methyl-2-propylpyrimidin-4-yl)amino]-N-(1,3-thiazol-2-yl)acetamide
• 别名: 2-[(6-methyl-2-propylpyrimidin-4-yl)amino]-N-1,3-thiazol-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 10.613471
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.96279734
• LogD (pH = 7.4): 2.1877224
• Log P: 2.2939775
• 摩尔折射率: 80.717 cm^3
• 极化性: 29.199167 Å^3
• 极化表面积: 79.8 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: 4
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.5
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6