2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-[1-(pyrimidin-2-yl)piperidin-3-yl]acetamide

• ChemBase编号: 855355
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(c2ncccn2)CC(NC(=O)COc2c(nc(cc2)C)CC)CCC1
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C19H25N5O2/c1-3-16-17(8-7-14(2)22-16)26-13-18(25)23-15-6-4-11-24(12-15)19-20-9-5-10-21-19/h5,7-10,15H,3-4,6,11-13H2,1-2H3,(H,23,25)
• InChIKey: NGFUXUXUFHNSAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-[1-(pyrimidin-2-yl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-[1-(pyrimidin-2-yl)piperidin-3-yl]acetamide
• 别名: 2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-N-[1-(2-pyrimidinyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.578866
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.96936387
• LogD (pH = 7.4): 1.5690935
• Log P: 1.5865
• 摩尔折射率: 99.3168 cm^3
• 极化性: 37.80675 Å^3
• 极化表面积: 80.24 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: 2.8
• LOG S: -4.18
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6