1-(4-methyl-2-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}pyrimidin-5-yl)ethan-1-one

• ChemBase编号: 766742
• 分子式: C14H15F3N6OS
• 平均质量: 372.3687096
• 单一同位素质量: 372.09801479
• SMILES: c1(sc(nn1)N1CCN(c2nc(c(cn2)C(=O)C)C)CC1)C(F)(F)F
• Canonical SMILES: CC(=O)c1cnc(nc1C)N1CCN(CC1)c1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C14H15F3N6OS/c1-8-10(9(2)24)7-18-12(19-8)22-3-5-23(6-4-22)13-21-20-11(25-13)14(15,16)17/h7H,3-6H2,1-2H3
• InChIKey: LZLJVKHUSTWKPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-2-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}pyrimidin-5-yl)ethan-1-one
• IUPAC传统名: 1-(4-methyl-2-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}pyrimidin-5-yl)ethanone
• 别名: 1-(4-methyl-2-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}pyrimidin-5-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.752925
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.9772469
• LogD (pH = 7.4): 1.9784963
• Log P: 1.9785123
• 摩尔折射率: 88.8952 cm^3
• 极化性: 30.906189 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: 2.0
• LOG S: -3.65
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 4