2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylacetamide

• ChemBase编号: 356036
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: c1(nc(sc1C)C)C(N(C(=O)Cc1c(nc(nc1C)N)C)C)C
• Canonical SMILES: Nc1nc(C)c(c(n1)C)CC(=O)N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C16H23N5OS/c1-8-13(9(2)19-16(17)18-8)7-14(22)21(6)10(3)15-11(4)23-12(5)20-15/h10H,7H2,1-6H3,(H2,17,18,19)
• InChIKey: WHWXGSHAIOLCER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylacetamide
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylacetamide
• 别名: 2-(2-amino-4,6-dimethyl-5-pyrimidinyl)-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.97319
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0684797
• LogD (pH = 7.4): 1.240232
• Log P: 1.2429212
• 摩尔折射率: 92.7646 cm^3
• 极化性: 34.539223 Å^3
• 极化表面积: 85.0 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: 0.94
• LOG S: -2.43
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 4