2-{[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]amino}-N-[(2-fluorophenyl)methyl]acetamide

• ChemBase编号: 707751
• 分子式: C17H21FN4O2
• 平均质量: 332.3726432
• 单一同位素质量: 332.16485415
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNCC(=O)NCc1c(F)cccc1
• Canonical SMILES: O=C(NCc1ccccc1F)CNCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C17H21FN4O2/c1-12-9-13(2)22(17(24)21-12)8-7-19-11-16(23)20-10-14-5-3-4-6-15(14)18/h3-6,9,19H,7-8,10-11H2,1-2H3,(H,20,23)
• InChIKey: KIBMPAUNDOHKOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]amino}-N-[(2-fluorophenyl)methyl]acetamide
• IUPAC传统名: 2-{[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]amino}-N-[(2-fluorophenyl)methyl]acetamide
• 别名: 2-{[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]amino}-N-(2-fluorobenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.4987545
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8503896
• LogD (pH = 7.4): -0.13481843
• Log P: 0.43290582
• 摩尔折射率: 90.628 cm^3
• 极化性: 33.972256 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.57
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 7