1-[(2-ethoxypyridin-3-yl)methyl]-3-(2,4,6-trimethylpyridin-3-yl)urea

• ChemBase编号: 465166
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(c(nc(cc1C)C)C)NC(=O)NCc1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1CNC(=O)Nc1c(C)cc(nc1C)C
• InChI: InChI=1S/C17H22N4O2/c1-5-23-16-14(7-6-8-18-16)10-19-17(22)21-15-11(2)9-12(3)20-13(15)4/h6-9H,5,10H2,1-4H3,(H2,19,21,22)
• InChIKey: CZFXLJCVGBTBBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.816323
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.80575
• LogD (pH = 7.4): 1.8813007
• Log P: 1.959971
• 摩尔折射率: 90.5427 cm^3
• 极化性: 33.79932 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.0
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5