1-(2,6-dimethoxypyridin-3-yl)-3-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}urea

• ChemBase编号: 459730
• 分子式: C15H20N6O4
• 平均质量: 348.3571
• 单一同位素质量: 348.15460315
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)Nc1c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1NC(=O)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C15H20N6O4/c1-9-8-11(22)20-14(18-9)16-6-7-17-15(23)19-10-4-5-12(24-2)21-13(10)25-3/h4-5,8H,6-7H2,1-3H3,(H2,17,19,23)(H2,16,18,20,22)
• InChIKey: MVHMAGZTSWMHHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethoxypyridin-3-yl)-3-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}urea
• IUPAC传统名: 1-(2,6-dimethoxypyridin-3-yl)-3-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}urea
• 别名: N-(2,6-dimethoxypyridin-3-yl)-N'-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}urea

理论计算性质

JChem

• Acid pKa: 9.099731
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 0.25959158
• LogD (pH = 7.4): 0.27178496
• Log P: 0.27968118
• 摩尔折射率: 92.6641 cm^3
• 极化性: 33.766853 Å^3
• 极化表面积: 125.97 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: 6
• 质子供体: 4
• Log P: 0.5
• LOG S: -2.17
• 极化表面积: 130.26 Å^2
• 可自由旋转的化学键: 7