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

• ChemBase编号: 754791
• 分子式: C17H17N5OS
• 平均质量: 339.41478
• 单一同位素质量: 339.11538119
• SMILES: n1c(NC(=O)N(Cc2cc(ncc2)C)C)snc1c1ccccc1
• Canonical SMILES: Cc1nccc(c1)CN(C(=O)Nc1snc(n1)c1ccccc1)C
• InChI: InChI=1S/C17H17N5OS/c1-12-10-13(8-9-18-12)11-22(2)17(23)20-16-19-15(21-24-16)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,19,20,21,23)
• InChIKey: NEJOMSPPKAWWCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.217878
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0423827
• LogD (pH = 7.4): 3.4378774
• Log P: 3.4472609
• 摩尔折射率: 106.3444 cm^3
• 极化性: 35.84909 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 2.5
• LOG S: -2.51
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4