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

• ChemBase编号: 727887
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n1c(scc1CNC(=O)C(c1cc(ccc1)C)N(C)C)c1ncccn1
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NCc1csc(n1)c1ncccn1)C
• InChI: InChI=1S/C19H21N5OS/c1-13-6-4-7-14(10-13)16(24(2)3)18(25)22-11-15-12-26-19(23-15)17-20-8-5-9-21-17/h4-10,12,16H,11H2,1-3H3,(H,22,25)
• InChIKey: PMPOKIOOMKPDMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.164424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9771196
• LogD (pH = 7.4): 2.5545344
• Log P: 2.8359308
• 摩尔折射率: 123.5303 cm^3
• 极化性: 39.242256 Å^3
• 极化表面积: 71.01 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: 2.32
• LOG S: -3.86
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6