1-(2,6-dimethoxypyridin-3-yl)-3-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}urea

• ChemBase编号: 739002
• 分子式: C14H19N5O3S
• 平均质量: 337.39736
• 单一同位素质量: 337.12086049
• SMILES: c1(nc(cs1)CNC(=O)Nc1c(nc(cc1)OC)OC)N(C)C
• Canonical SMILES: COc1ccc(c(n1)OC)NC(=O)NCc1csc(n1)N(C)C
• InChI: InChI=1S/C14H19N5O3S/c1-19(2)14-16-9(8-23-14)7-15-13(20)17-10-5-6-11(21-3)18-12(10)22-4/h5-6,8H,7H2,1-4H3,(H2,15,17,20)
• InChIKey: FWBYFJZOGOMONU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethoxypyridin-3-yl)-3-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}urea
• IUPAC传统名: 1-(2,6-dimethoxypyridin-3-yl)-3-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}urea
• 别名: N-(2,6-dimethoxypyridin-3-yl)-N'-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 11.373267
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0135949
• LogD (pH = 7.4): 2.0139692
• Log P: 2.0140185
• 摩尔折射率: 89.0916 cm^3
• 极化性: 32.784058 Å^3
• 极化表面积: 88.61 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: 2
• Log P: 1.03
• LOG S: -2.54
• 极化表面积: 88.61 Å^2
• 可自由旋转的化学键: 6