N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-2-(2,3,6-trimethylphenoxy)acetamide

• ChemBase编号: 686521
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)COc1c(c(ccc1C)C)C
• Canonical SMILES: O=C(COc1c(C)ccc(c1C)C)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C18H24N4O3/c1-11-5-6-12(2)17(14(11)4)25-10-16(24)19-7-8-20-18-21-13(3)9-15(23)22-18/h5-6,9H,7-8,10H2,1-4H3,(H,19,24)(H2,20,21,22,23)
• InChIKey: CZKUVFNUUISDQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-2-(2,3,6-trimethylphenoxy)acetamide
• IUPAC传统名: N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}-2-(2,3,6-trimethylphenoxy)acetamide
• 别名: N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-2-(2,3,6-trimethylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 9.101957
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7505287
• LogD (pH = 7.4): 1.7653558
• Log P: 1.7732499
• 摩尔折射率: 97.2215 cm^3
• 极化性: 36.20484 Å^3
• 极化表面积: 91.82 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: 3
• Log P: 2.42
• LOG S: -3.78
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 7