1-[(2,5-dimethylphenyl)methyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea

• ChemBase编号: 546795
• 分子式: C13H16N4OS
• 平均质量: 276.35734
• 单一同位素质量: 276.10448215
• SMILES: n1c(NC(=O)NCc2c(ccc(c2)C)C)snc1C
• Canonical SMILES: O=C(Nc1snc(n1)C)NCc1cc(C)ccc1C
• InChI: InChI=1S/C13H16N4OS/c1-8-4-5-9(2)11(6-8)7-14-12(18)16-13-15-10(3)17-19-13/h4-6H,7H2,1-3H3,(H2,14,15,16,17,18)
• InChIKey: PWMMWTJOBYDAMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.270504
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4009743
• LogD (pH = 7.4): 3.4004228
• Log P: 3.4009874
• 摩尔折射率: 78.3088 cm^3
• 极化性: 28.182735 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.05
• LOG S: -3.82
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 3