N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 429075
• 分子式: C13H16N4O2S
• 平均质量: 292.35674
• 单一同位素质量: 292.09939677
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)C(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C13H16N4O2S/c1-8-6-9(2)17(13(19)15-8)5-4-14-12(18)11-7-20-10(3)16-11/h6-7H,4-5H2,1-3H3,(H,14,18)
• InChIKey: SHIPWERRNPJRAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.630285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0791594
• LogD (pH = 7.4): 0.07916244
• Log P: 0.07916251
• 摩尔折射率: 77.6123 cm^3
• 极化性: 28.496353 Å^3
• 极化表面积: 74.66 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: 1.08
• LOG S: -2.25
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 4