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

• ChemBase编号: 362126
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: c1(nc(cs1)CCNC(=O)C(c1cc(ccc1)C)N(C)C)c1ncccn1
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NCCc1csc(n1)c1ncccn1)C
• InChI: InChI=1S/C20H23N5OS/c1-14-6-4-7-15(12-14)17(25(2)3)19(26)23-11-8-16-13-27-20(24-16)18-21-9-5-10-22-18/h4-7,9-10,12-13,17H,8,11H2,1-3H3,(H,23,26)
• InChIKey: JNCJVZIOTCPXMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.976086
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1673961
• LogD (pH = 7.4): 2.7450724
• Log P: 3.0267112
• 摩尔折射率: 128.2297 cm^3
• 极化性: 41.08293 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.09
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 7