3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-(2,4,6-trimethylpyridin-3-yl)urea

• ChemBase编号: 429182
• 分子式: C14H19N5OS
• 平均质量: 305.39856
• 单一同位素质量: 305.13103125
• SMILES: n1nc(sc1CCNC(=O)Nc1c(nc(cc1C)C)C)C
• Canonical SMILES: O=C(Nc1c(C)cc(nc1C)C)NCCc1nnc(s1)C
• InChI: InChI=1S/C14H19N5OS/c1-8-7-9(2)16-10(3)13(8)17-14(20)15-6-5-12-19-18-11(4)21-12/h7H,5-6H2,1-4H3,(H2,15,17,20)
• InChIKey: SXTMJRNDIXBZQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-(2,4,6-trimethylpyridin-3-yl)urea
• IUPAC传统名: 3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-(2,4,6-trimethylpyridin-3-yl)urea
• 别名: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-N'-(2,4,6-trimethylpyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 12.842482
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5613308
• LogD (pH = 7.4): 0.51366496
• Log P: 0.59233916
• 摩尔折射率: 84.9726 cm^3
• 极化性: 30.896875 Å^3
• 极化表面积: 79.8 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: 2
• Log P: 1.65
• LOG S: -2.84
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 4