2-ethyl-5-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl}pyrimidine

• ChemBase编号: 785595
• 分子式: C14H15F3N6OS
• 平均质量: 372.3687096
• 单一同位素质量: 372.09801479
• SMILES: c1(sc(nn1)N1CCN(C(=O)c2cnc(nc2)CC)CC1)C(F)(F)F
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCN(CC1)c1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C14H15F3N6OS/c1-2-10-18-7-9(8-19-10)11(24)22-3-5-23(6-4-22)13-21-20-12(25-13)14(15,16)17/h7-8H,2-6H2,1H3
• InChIKey: DEUHXGCDGWEUJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl}pyrimidine
• IUPAC传统名: 2-ethyl-5-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl}pyrimidine
• 别名: 2-ethyl-5-({4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1-piperazinyl}carbonyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7656611
• LogD (pH = 7.4): 1.7656733
• Log P: 1.7656734
• 摩尔折射率: 87.6494 cm^3
• 极化性: 30.730497 Å^3
• 极化表面积: 75.11 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: 5
• 质子供体: 0
• Log P: -0.28
• LOG S: -2.99
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 4