3-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-1-(2-ethyl-1H-1,3-benzodiazol-6-yl)urea

• ChemBase编号: 423219
• 分子式: C15H19N7OS
• 平均质量: 345.42266
• 单一同位素质量: 345.13717926
• SMILES: c1(sc(nn1)N)C(NC(=O)Nc1cc2[nH]c(nc2cc1)CC)(C)C
• Canonical SMILES: CCc1nc2c([nH]1)cc(cc2)NC(=O)NC(c1nnc(s1)N)(C)C
• InChI: InChI=1S/C15H19N7OS/c1-4-11-18-9-6-5-8(7-10(9)19-11)17-14(23)20-15(2,3)12-21-22-13(16)24-12/h5-7H,4H2,1-3H3,(H2,16,22)(H,18,19)(H2,17,20,23)
• InChIKey: HNDNVTWFFNYLRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-1-(2-ethyl-1H-1,3-benzodiazol-6-yl)urea
• IUPAC传统名: 3-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-1-(2-ethyl-3H-1,3-benzodiazol-5-yl)urea
• 别名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-N'-(2-ethyl-1H-benzimidazol-6-yl)urea

理论计算性质

JChem

• Acid pKa: 12.253776
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.92036754
• LogD (pH = 7.4): 1.6136138
• Log P: 1.6404853
• 摩尔折射率: 95.1242 cm^3
• 极化性: 35.60829 Å^3
• 极化表面积: 121.61 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: 4
• 质子供体: 4
• Log P: 1.46
• LOG S: -2.96
• 极化表面积: 121.61 Å^2
• 可自由旋转的化学键: 4