3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]urea

• ChemBase编号: 435023
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: s1c(nnc1C(C)(C)C)NC(=O)NCc1c(nc(cc1C)C)OC
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)Nc1nnc(s1)C(C)(C)C)C
• InChI: InChI=1S/C16H23N5O2S/c1-9-7-10(2)18-12(23-6)11(9)8-17-14(22)19-15-21-20-13(24-15)16(3,4)5/h7H,8H2,1-6H3,(H2,17,19,21,22)
• InChIKey: TVYWOTNDTFSDSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]urea
• IUPAC传统名: 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]urea
• 别名: N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-N'-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]urea

理论计算性质

JChem

• Acid pKa: 10.328202
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.044839
• LogD (pH = 7.4): 3.0705316
• Log P: 3.0713625
• 摩尔折射率: 96.3071 cm^3
• 极化性: 35.358894 Å^3
• 极化表面积: 89.03 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: 5
• 质子供体: 2
• Log P: 3.56
• LOG S: -4.78
• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 5