2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-butyl-N-[(2-fluorophenyl)methyl]acetamide

• ChemBase编号: 767200
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: c1(CC(=O)N(Cc2c(F)cccc2)CCCC)c(nc(nc1C)N)C
• Canonical SMILES: CCCCN(C(=O)Cc1c(C)nc(nc1C)N)Cc1ccccc1F
• InChI: InChI=1S/C19H25FN4O/c1-4-5-10-24(12-15-8-6-7-9-17(15)20)18(25)11-16-13(2)22-19(21)23-14(16)3/h6-9H,4-5,10-12H2,1-3H3,(H2,21,22,23)
• InChIKey: FPFSJGVBBGGLQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-butyl-N-[(2-fluorophenyl)methyl]acetamide
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-butyl-N-[(2-fluorophenyl)methyl]acetamide
• 别名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-butyl-N-(2-fluorobenzyl)acetamide

理论计算性质

JChem

• Log P: 2.6315677
• 摩尔折射率: 98.1775 cm^3
• 极化性: 36.556297 Å^3
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 16.97319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4604108
• LogD (pH = 7.4): 2.62892

Provided by Chembridge

• Log P: 2.82
• LOG S: -4.12
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1