N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 382940
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(c(c(cnc1CNC(=O)C(N1CCOCC1)c1cnccc1)C)OC)C
• Canonical SMILES: COc1c(C)cnc(c1C)CNC(=O)C(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C20H26N4O3/c1-14-11-22-17(15(2)19(14)26-3)13-23-20(25)18(16-5-4-6-21-12-16)24-7-9-27-10-8-24/h4-6,11-12,18H,7-10,13H2,1-3H3,(H,23,25)
• InChIKey: CXUNUZQTEQAVOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-(4-morpholinyl)-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.151855
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.009214423
• LogD (pH = 7.4): 0.98376536
• Log P: 1.0425868
• 摩尔折射率: 102.5462 cm^3
• 极化性: 39.76189 Å^3
• 极化表面积: 76.58 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: 6
• 质子供体: 1
• Log P: 0.49
• LOG S: -1.02
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6