2-{2-[({[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}carbamoyl)amino]phenyl}-N,N-dimethylacetamide

• ChemBase编号: 662585
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: c1(nc(cs1)CNC(=O)Nc1c(CC(=O)N(C)C)cccc1)N(C)C
• Canonical SMILES: O=C(Nc1ccccc1CC(=O)N(C)C)NCc1csc(n1)N(C)C
• InChI: InChI=1S/C17H23N5O2S/c1-21(2)15(23)9-12-7-5-6-8-14(12)20-16(24)18-10-13-11-25-17(19-13)22(3)4/h5-8,11H,9-10H2,1-4H3,(H2,18,20,24)
• InChIKey: UFYFEIOCLXACLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[({[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}carbamoyl)amino]phenyl}-N,N-dimethylacetamide
• IUPAC传统名: 2-{2-[({[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}carbamoyl)amino]phenyl}-N,N-dimethylacetamide
• 别名: 2-(2-{[({[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}amino)carbonyl]amino}phenyl)-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 13.149823
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6358631
• LogD (pH = 7.4): 1.6362703
• Log P: 1.6362761
• 摩尔折射率: 100.6183 cm^3
• 极化性: 37.135506 Å^3
• 极化表面积: 77.57 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: 3
• 质子供体: 2
• Log P: -0.05
• LOG S: -3.1
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 6