2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]acetamide

• ChemBase编号: 527683
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(c(nc(nc1C)N)C)CC(=O)NC(Cc1ncccc1C)C
• Canonical SMILES: CC(Cc1ncccc1C)NC(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C17H23N5O/c1-10-6-5-7-19-15(10)8-11(2)20-16(23)9-14-12(3)21-17(18)22-13(14)4/h5-7,11H,8-9H2,1-4H3,(H,20,23)(H2,18,21,22)
• InChIKey: OGBNFBVNHKTXDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]acetamide
• 别名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.147726
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6716429
• LogD (pH = 7.4): 0.9675356
• Log P: 0.97209936
• 摩尔折射率: 90.6711 cm^3
• 极化性: 34.08052 Å^3
• 极化表面积: 93.79 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: 2
• Log P: 0.51
• LOG S: -0.62
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 5