{2,2-dimethyl-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propyl}dimethylamine

• ChemBase编号: 621403
• 分子式: C14H27N5S
• 平均质量: 297.46268
• 单一同位素质量: 297.19871689
• SMILES: c1(sc(nn1)C)N1CCN(CC(CN(C)C)(C)C)CC1
• Canonical SMILES: CN(CC(CN1CCN(CC1)c1nnc(s1)C)(C)C)C
• InChI: InChI=1S/C14H27N5S/c1-12-15-16-13(20-12)19-8-6-18(7-9-19)11-14(2,3)10-17(4)5/h6-11H2,1-5H3
• InChIKey: UULATDJKXIXNBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2,2-dimethyl-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propyl}dimethylamine
• IUPAC传统名: {2,2-dimethyl-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propyl}dimethylamine
• 别名: N,N,2,2-tetramethyl-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4347744
• LogD (pH = 7.4): -0.7522089
• Log P: 1.5610495
• 摩尔折射率: 87.4257 cm^3
• 极化性: 32.715973 Å^3
• 极化表面积: 35.5 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: 4
• 质子供体: 0
• Log P: 1.3
• LOG S: -1.48
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5