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

• ChemBase编号: 687075
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: s1c(NC(=O)N(C(c2ncccc2)C)C)nnc1C(CC)(C)C
• Canonical SMILES: CCC(c1nnc(s1)NC(=O)N(C(c1ccccn1)C)C)(C)C
• InChI: InChI=1S/C16H23N5OS/c1-6-16(3,4)13-19-20-14(23-13)18-15(22)21(5)11(2)12-9-7-8-10-17-12/h7-11H,6H2,1-5H3,(H,18,20,22)
• InChIKey: WTDTXWPELQBHCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.279426
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2937672
• LogD (pH = 7.4): 3.3075354
• Log P: 3.3082654
• 摩尔折射率: 93.3671 cm^3
• 极化性: 34.796703 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 2.34
• LOG S: -2.33
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5