3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[(5-ethylpyridin-2-yl)methyl]urea

• ChemBase编号: 848639
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: s1c(nnc1C(C)(C)C)NC(=O)NCc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CNC(=O)Nc1nnc(s1)C(C)(C)C
• InChI: InChI=1S/C15H21N5OS/c1-5-10-6-7-11(16-8-10)9-17-13(21)18-14-20-19-12(22-14)15(2,3)4/h6-8H,5,9H2,1-4H3,(H2,17,18,20,21)
• InChIKey: VYYADSYIFGDBNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[(5-ethylpyridin-2-yl)methyl]urea
• IUPAC传统名: 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[(5-ethylpyridin-2-yl)methyl]urea
• 别名: N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-N'-[(5-ethylpyridin-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 10.325608
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9797564
• LogD (pH = 7.4): 3.028095
• Log P: 3.0292466
• 摩尔折射率: 89.0177 cm^3
• 极化性: 32.88719 Å^3
• 极化表面积: 79.8 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: 2.81
• LOG S: -2.63
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 5