5-[({3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}methyl)sulfanyl]-1,3,4-thiadiazol-2-amine

• ChemBase编号: 563187
• 分子式: C12H18N6OS2
• 平均质量: 326.44092
• 单一同位素质量: 326.09835123
• SMILES: s1c(nnc1N)SCc1nc(no1)CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)CSc1nnc(s1)N
• InChI: InChI=1S/C12H18N6OS2/c1-18-4-2-8(3-5-18)6-9-14-10(19-17-9)7-20-12-16-15-11(13)21-12/h8H,2-7H2,1H3,(H2,13,15)
• InChIKey: NIZNBTAXVXTFGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}methyl)sulfanyl]-1,3,4-thiadiazol-2-amine
• IUPAC传统名: 5-[({3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}methyl)sulfanyl]-1,3,4-thiadiazol-2-amine
• 别名: 5-[({3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}methyl)thio]-1,3,4-thiadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.45366
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9174821
• LogD (pH = 7.4): -0.20780832
• Log P: 1.2508758
• 摩尔折射率: 87.4242 cm^3
• 极化性: 31.711916 Å^3
• 极化表面积: 93.96 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: 6
• 质子供体: 1
• Log P: 1.43
• LOG S: -1.79
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 5