N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 531294
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: c1(=O)n(CC(=O)N(C(c2ncccc2)COC)C)cccn1
• Canonical SMILES: COCC(N(C(=O)Cn1cccnc1=O)C)c1ccccn1
• InChI: InChI=1S/C15H18N4O3/c1-18(13(11-22-2)12-6-3-4-7-16-12)14(20)10-19-9-5-8-17-15(19)21/h3-9,13H,10-11H2,1-2H3
• InChIKey: FITSTTRHLVXMPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-(2-methoxy-1-pyridin-2-ylethyl)-N-methyl-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.152176
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.56343865
• LogD (pH = 7.4): -0.5512421
• Log P: -0.5510842
• 摩尔折射率: 80.398 cm^3
• 极化性: 30.748913 Å^3
• 极化表面积: 75.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.75
• LOG S: -0.78
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 6