2-{2-[(dimethylamino)methyl]-4-(pyrimidin-2-yl)phenoxy}-N-[2-(methylsulfanyl)phenyl]acetamide

• ChemBase编号: 856752
• 分子式: C22H24N4O2S
• 平均质量: 408.51656
• 单一同位素质量: 408.16199703
• SMILES: c1(cc(c2ncccn2)ccc1OCC(=O)Nc1c(SC)cccc1)CN(C)C
• Canonical SMILES: CSc1ccccc1NC(=O)COc1ccc(cc1CN(C)C)c1ncccn1
• InChI: InChI=1S/C22H24N4O2S/c1-26(2)14-17-13-16(22-23-11-6-12-24-22)9-10-19(17)28-15-21(27)25-18-7-4-5-8-20(18)29-3/h4-13H,14-15H2,1-3H3,(H,25,27)
• InChIKey: IFQRBNBBFOYSAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(dimethylamino)methyl]-4-(pyrimidin-2-yl)phenoxy}-N-[2-(methylsulfanyl)phenyl]acetamide
• IUPAC传统名: 2-{2-[(dimethylamino)methyl]-4-(pyrimidin-2-yl)phenoxy}-N-[2-(methylsulfanyl)phenyl]acetamide
• 别名: 2-[2-[(dimethylamino)methyl]-4-(2-pyrimidinyl)phenoxy]-N-[2-(methylthio)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.072306
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3062387
• LogD (pH = 7.4): 3.0842621
• Log P: 3.805881
• 摩尔折射率: 130.2601 cm^3
• 极化性: 45.904217 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.09
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6