3-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1-(5-methylpyridin-3-yl)urea

• ChemBase编号: 694084
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: n1(c(ncc1)CC)CCNC(=O)Nc1cc(cnc1)C
• Canonical SMILES: CCc1nccn1CCNC(=O)Nc1cncc(c1)C
• InChI: InChI=1S/C14H19N5O/c1-3-13-16-4-6-19(13)7-5-17-14(20)18-12-8-11(2)9-15-10-12/h4,6,8-10H,3,5,7H2,1-2H3,(H2,17,18,20)
• InChIKey: SVJTZRQZMBUKAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1-(5-methylpyridin-3-yl)urea
• IUPAC传统名: 3-[2-(2-ethylimidazol-1-yl)ethyl]-1-(5-methylpyridin-3-yl)urea
• 别名: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-N'-(5-methylpyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 12.174855
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.060619343
• LogD (pH = 7.4): 0.9314009
• Log P: 1.1273632
• 摩尔折射率: 78.3868 cm^3
• 极化性: 29.073545 Å^3
• 极化表面积: 71.84 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: 3
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.13
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5