3-(2,6-dimethylpyridin-3-yl)-1-methyl-1-[1-(pyrimidin-4-yl)ethyl]urea

• ChemBase编号: 655964
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: C(=O)(N(C(c1ncncc1)C)C)Nc1c(nc(cc1)C)C
• Canonical SMILES: O=C(N(C(c1ccncn1)C)C)Nc1ccc(nc1C)C
• InChI: InChI=1S/C15H19N5O/c1-10-5-6-13(11(2)18-10)19-15(21)20(4)12(3)14-7-8-16-9-17-14/h5-9,12H,1-4H3,(H,19,21)
• InChIKey: NPONGYSEZWRGGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,6-dimethylpyridin-3-yl)-1-methyl-1-[1-(pyrimidin-4-yl)ethyl]urea
• IUPAC传统名: 3-(2,6-dimethylpyridin-3-yl)-1-methyl-1-[1-(pyrimidin-4-yl)ethyl]urea
• 别名: N'-(2,6-dimethylpyridin-3-yl)-N-methyl-N-(1-pyrimidin-4-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 12.5187235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35441226
• LogD (pH = 7.4): 0.81036234
• Log P: 0.8210296
• 摩尔折射率: 81.6658 cm^3
• 极化性: 30.465986 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.48
• LOG S: -1.69
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 3