2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N-methylacetamide

• ChemBase编号: 690117
• 分子式: C12H21N5OS2
• 平均质量: 315.45804
• 单一同位素质量: 315.11875232
• SMILES: s1c(nnc1N)SCC(=O)N(CC1(CN(CC1)C)C)C
• Canonical SMILES: CN1CCC(C1)(C)CN(C(=O)CSc1nnc(s1)N)C
• InChI: InChI=1S/C12H21N5OS2/c1-12(4-5-16(2)7-12)8-17(3)9(18)6-19-11-15-14-10(13)20-11/h4-8H2,1-3H3,(H2,13,14)
• InChIKey: OURVISZRKMJGEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N-methylacetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N-methylacetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.450421
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8388555
• LogD (pH = 7.4): -1.1954199
• Log P: 0.29988855
• 摩尔折射率: 85.5551 cm^3
• 极化性: 31.931408 Å^3
• 极化表面积: 75.35 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: 1
• Log P: 1.02
• LOG S: -2.37
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 5