2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[2-(pyridin-3-yloxy)propyl]acetamide

• ChemBase编号: 687905
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)NCC(Oc1cnccc1)C
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)NCC(Oc1cccnc1)C
• InChI: InChI=1S/C16H20N4O3/c1-10(23-13-5-4-6-17-9-13)8-18-15(21)7-14-11(2)19-12(3)20-16(14)22/h4-6,9-10H,7-8H2,1-3H3,(H,18,21)(H,19,20,22)
• InChIKey: AXUNVJZQYRKVSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.217212
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5953523
• LogD (pH = 7.4): -0.53420174
• Log P: -0.5274482
• 摩尔折射率: 85.3253 cm^3
• 极化性: 32.57174 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: 0.33
• LOG S: -3.1
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 6