3-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-(2,4,6-trimethylpyridin-3-yl)urea

• ChemBase编号: 489405
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(nc2c(n1CC)cccc2)CNC(=O)Nc1c(nc(cc1C)C)C
• Canonical SMILES: CCn1c(CNC(=O)Nc2c(C)cc(nc2C)C)nc2c1cccc2
• InChI: InChI=1S/C19H23N5O/c1-5-24-16-9-7-6-8-15(16)22-17(24)11-20-19(25)23-18-12(2)10-13(3)21-14(18)4/h6-10H,5,11H2,1-4H3,(H2,20,23,25)
• InChIKey: MTERFKAMAPWHLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.80184
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.08099
• LogD (pH = 7.4): 2.2440405
• Log P: 2.3239577
• 摩尔折射率: 99.0571 cm^3
• 极化性: 38.254784 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.97
• LOG S: -5.05
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4