2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[(5-ethylpyridin-2-yl)methyl]-N-methylacetamide

• ChemBase编号: 479988
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(CC(=O)N(Cc2ncc(cc2)CC)C)c(nc(nc1C)N)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)Cc1c(C)nc(nc1C)N)C
• InChI: InChI=1S/C17H23N5O/c1-5-13-6-7-14(19-9-13)10-22(4)16(23)8-15-11(2)20-17(18)21-12(15)3/h6-7,9H,5,8,10H2,1-4H3,(H2,18,20,21)
• InChIKey: IUXGFFQESPSTTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[(5-ethylpyridin-2-yl)methyl]-N-methylacetamide
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[(5-ethylpyridin-2-yl)methyl]-N-methylacetamide
• 别名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[(5-ethylpyridin-2-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.973192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7667328
• LogD (pH = 7.4): 0.98345506
• Log P: 0.9867563
• 摩尔折射率: 91.0506 cm^3
• 极化性: 34.07807 Å^3
• 极化表面积: 85.0 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: 1
• Log P: 0.75
• LOG S: -0.83
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 5