2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]acetamide

• ChemBase编号: 530822
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(n(ccn1)C)C(NC(=O)Cc1c(nc(nc1C)N)C)C(C)C
• Canonical SMILES: O=C(NC(c1nccn1C)C(C)C)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C16H24N6O/c1-9(2)14(15-18-6-7-22(15)5)21-13(23)8-12-10(3)19-16(17)20-11(12)4/h6-7,9,14H,8H2,1-5H3,(H,21,23)(H2,17,19,20)
• InChIKey: UIBGVCVEKVRRLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]acetamide
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[2-methyl-1-(1-methylimidazol-2-yl)propyl]acetamide
• 别名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.740727
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.10209756
• LogD (pH = 7.4): 0.5583878
• Log P: 0.57592267
• 摩尔折射率: 89.8588 cm^3
• 极化性: 33.643085 Å^3
• 极化表面积: 98.72 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: 0.14
• LOG S: -2.94
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5