2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 401731
• 分子式: C18H15FN4O4
• 平均质量: 370.3345032
• 单一同位素质量: 370.1077332
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)NCc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: O=C(Cc1c[nH]c(=O)[nH]c1=O)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C18H15FN4O4/c19-13-5-1-2-6-14(13)27-17-11(4-3-7-20-17)9-21-15(24)8-12-10-22-18(26)23-16(12)25/h1-7,10H,8-9H2,(H,21,24)(H2,22,23,25,26)
• InChIKey: KRYUEEMRFGGXMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}acetamide
• 别名: 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.673651
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.82548374
• LogD (pH = 7.4): 0.82328624
• Log P: 0.8255672
• 摩尔折射率: 92.5381 cm^3
• 极化性: 35.092403 Å^3
• 极化表面积: 109.42 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: 3
• Log P: 0.59
• LOG S: -2.4
• 极化表面积: 116.94 Å^2
• 可自由旋转的化学键: 6