2-(2-methyl-6-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}pyrimidin-4-yl)ethan-1-amine

• ChemBase编号: 856886
• 分子式: C14H18F3N7S
• 平均质量: 373.3998296
• 单一同位素质量: 373.12964927
• SMILES: c1(sc(nn1)N1CCN(c2nc(nc(c2)CCN)C)CC1)C(F)(F)F
• Canonical SMILES: NCCc1cc(nc(n1)C)N1CCN(CC1)c1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C14H18F3N7S/c1-9-19-10(2-3-18)8-11(20-9)23-4-6-24(7-5-23)13-22-21-12(25-13)14(15,16)17/h8H,2-7,18H2,1H3
• InChIKey: RLZBHGZKKXMJCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-6-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}pyrimidin-4-yl)ethan-1-amine
• IUPAC传统名: 2-(2-methyl-6-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}pyrimidin-4-yl)ethanamine
• 别名: 2-(2-methyl-6-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}pyrimidin-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1641047
• LogD (pH = 7.4): 0.03921215
• Log P: 2.1786513
• 摩尔折射率: 91.5434 cm^3
• 极化性: 32.182285 Å^3
• 极化表面积: 84.06 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: 1
• Log P: -0.11
• LOG S: -2.13
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 4