N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

• ChemBase编号: 637937
• 分子式: C19H17FN4O3
• 平均质量: 368.3616832
• 单一同位素质量: 368.12846864
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)NCc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: O=C(Cc1cnc([nH]c1=O)C)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C19H17FN4O3/c1-12-22-11-14(18(26)24-12)9-17(25)23-10-13-5-4-8-21-19(13)27-16-7-3-2-6-15(16)20/h2-8,11H,9-10H2,1H3,(H,23,25)(H,22,24,26)
• InChIKey: VDUXNVWCHVWZQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-(2-methyl-4-oxo-3H-pyrimidin-5-yl)acetamide
• 别名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.235158
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1716417
• LogD (pH = 7.4): 1.1661948
• Log P: 1.1717743
• 摩尔折射率: 95.9185 cm^3
• 极化性: 36.383198 Å^3
• 极化表面积: 92.68 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: 2
• Log P: 0.53
• LOG S: -2.34
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 6