3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(pyridin-3-ylmethyl)urea

• ChemBase编号: 840761
• 分子式: C13H17N5OS
• 平均质量: 291.37198
• 单一同位素质量: 291.11538119
• SMILES: s1c(nnc1C(C)(C)C)NC(=O)NCc1cnccc1
• Canonical SMILES: O=C(Nc1nnc(s1)C(C)(C)C)NCc1cccnc1
• InChI: InChI=1S/C13H17N5OS/c1-13(2,3)10-17-18-12(20-10)16-11(19)15-8-9-5-4-6-14-7-9/h4-7H,8H2,1-3H3,(H2,15,16,18,19)
• InChIKey: YYCPVGZGAUMYDZ-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-(pyridin-3-ylmethyl)urea
• IUPAC传统名: 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(pyridin-3-ylmethyl)urea
• 别名: N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-N'-(pyridin-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 10.328394
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9172835
• LogD (pH = 7.4): 1.9882853
• Log P: 1.9897846
• 摩尔折射率: 79.8977 cm^3
• 极化性: 29.295889 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: 1.79
• LOG S: -1.55
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 4