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

• ChemBase编号: 384458
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(=O)n(CC(=O)NCc2c(Oc3c(C)cccc3)nccc2)cccn1
• Canonical SMILES: O=C(Cn1cccnc1=O)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C19H18N4O3/c1-14-6-2-3-8-16(14)26-18-15(7-4-9-20-18)12-22-17(24)13-23-11-5-10-21-19(23)25/h2-11H,12-13H2,1H3,(H,22,24)
• InChIKey: PXURXTBHCFTJAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.696402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.586888
• LogD (pH = 7.4): 1.5869523
• Log P: 1.5869532
• 摩尔折射率: 96.8302 cm^3
• 极化性: 36.59995 Å^3
• 极化表面积: 83.89 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: 1
• Log P: 0.66
• LOG S: -2.32
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 6