N-(2-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}ethyl)acetamide

• ChemBase编号: 602369
• 分子式: C12H21N5O
• 平均质量: 251.32804
• 单一同位素质量: 251.17461032
• SMILES: n1c(nc(c(c1NCCNC(=O)C)C)C)N(C)C
• Canonical SMILES: CC(=O)NCCNc1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C12H21N5O/c1-8-9(2)15-12(17(4)5)16-11(8)14-7-6-13-10(3)18/h6-7H2,1-5H3,(H,13,18)(H,14,15,16)
• InChIKey: SQGGWWBIJUHAFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}ethyl)acetamide
• IUPAC传统名: N-(2-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}ethyl)acetamide
• 别名: N-(2-{[2-(dimethylamino)-5,6-dimethyl-4-pyrimidinyl]amino}ethyl)acetamide

理论计算性质

Provided by Chembridge

• LOG S: -2.36
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 1.55

JChem

• 摩尔折射率: 74.6305 cm^3
• 极化性: 26.61758 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.599528
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1357056
• LogD (pH = 7.4): 0.17756121
• Log P: 0.5704554