N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide

• ChemBase编号: 542453
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1c(ncc(c1C)C(NC(=O)Cn1c(=O)cccc1)C)c1ccncc1
• Canonical SMILES: O=C(Cn1ccccc1=O)NC(c1cnc(nc1C)c1ccncc1)C
• InChI: InChI=1S/C19H19N5O2/c1-13(22-17(25)12-24-10-4-3-5-18(24)26)16-11-21-19(23-14(16)2)15-6-8-20-9-7-15/h3-11,13H,12H2,1-2H3,(H,22,25)
• InChIKey: HOHCVNWOEIAZFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide
• IUPAC传统名: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-2-(2-oxopyridin-1-yl)acetamide
• 别名: N-[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethyl]-2-(2-oxopyridin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.661686
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.94974226
• LogD (pH = 7.4): 0.9524356
• Log P: 0.9524703
• 摩尔折射率: 109.2869 cm^3
• 极化性: 37.458927 Å^3
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.26
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 5