N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-(4-propanoylphenoxy)acetamide

• ChemBase编号: 509780
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: n1c(nc(cc1N)O)CCNC(=O)COc1ccc(C(=O)CC)cc1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)NCCc1nc(N)cc(n1)O
• InChI: InChI=1S/C17H20N4O4/c1-2-13(22)11-3-5-12(6-4-11)25-10-17(24)19-8-7-15-20-14(18)9-16(23)21-15/h3-6,9H,2,7-8,10H2,1H3,(H,19,24)(H3,18,20,21,23)
• InChIKey: SHKWXXHAMPARFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-(4-propanoylphenoxy)acetamide
• IUPAC传统名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-(4-propanoylphenoxy)acetamide
• 别名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-(4-propionylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 12.069124
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.5141392
• LogD (pH = 7.4): 1.5144514
• Log P: 1.5144645
• 摩尔折射率: 93.1497 cm^3
• 极化性: 34.755856 Å^3
• 极化表面积: 127.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.34
• LOG S: -2.86
• 极化表面积: 127.43 Å^2
• 可自由旋转的化学键: 8