2-{2-[(dimethylamino)methyl]-4-(pyrimidin-2-yl)phenoxy}-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide

• ChemBase编号: 682939
• 分子式: C20H23N5O2S
• 平均质量: 397.49392
• 单一同位素质量: 397.157246
• SMILES: c1(nccs1)C(NC(=O)COc1c(cc(c2ncccn2)cc1)CN(C)C)C
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)NC(c1nccs1)C)c1ncccn1)C
• InChI: InChI=1S/C20H23N5O2S/c1-14(20-23-9-10-28-20)24-18(26)13-27-17-6-5-15(11-16(17)12-25(2)3)19-21-7-4-8-22-19/h4-11,14H,12-13H2,1-3H3,(H,24,26)
• InChIKey: CHXMPFXEMGHQMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(dimethylamino)methyl]-4-(pyrimidin-2-yl)phenoxy}-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-{2-[(dimethylamino)methyl]-4-(pyrimidin-2-yl)phenoxy}-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide
• 别名: 2-[2-[(dimethylamino)methyl]-4-(2-pyrimidinyl)phenoxy]-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.131645
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.39711022
• LogD (pH = 7.4): 1.3810812
• Log P: 2.1027107
• 摩尔折射率: 119.5847 cm^3
• 极化性: 42.480923 Å^3
• 极化表面积: 80.24 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: 6
• 质子供体: 1
• Log P: 0.95
• LOG S: -3.04
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 7