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

• ChemBase编号: 824871
• 分子式: C13H15F3N6OS
• 平均质量: 360.3580096
• 单一同位素质量: 360.09801479
• SMILES: c1(sc(nn1)NC(=O)NCC(c1ncccc1)N(C)C)C(F)(F)F
• Canonical SMILES: O=C(Nc1nnc(s1)C(F)(F)F)NCC(c1ccccn1)N(C)C
• InChI: InChI=1S/C13H15F3N6OS/c1-22(2)9(8-5-3-4-6-17-8)7-18-11(23)19-12-21-20-10(24-12)13(14,15)16/h3-6,9H,7H2,1-2H3,(H2,18,19,21,23)
• InChIKey: UWYOAJQKEZNSMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.2112465
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.36682191
• LogD (pH = 7.4): 1.5469096
• Log P: 1.6346495
• 摩尔折射率: 84.4477 cm^3
• 极化性: 30.387615 Å^3
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.07
• LOG S: -1.44
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 5