2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-({1-[(2-ethyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)acetamide

• ChemBase编号: 855768
• 分子式: C14H20N6OS2
• 平均质量: 352.4782
• 单一同位素质量: 352.11400129
• SMILES: s1c(nnc1N)SCC(=O)NCC1(Cn2c(ncc2)CC)CC1
• Canonical SMILES: CCc1nccn1CC1(CNC(=O)CSc2nnc(s2)N)CC1
• InChI: InChI=1S/C14H20N6OS2/c1-2-10-16-5-6-20(10)9-14(3-4-14)8-17-11(21)7-22-13-19-18-12(15)23-13/h5-6H,2-4,7-9H2,1H3,(H2,15,18)(H,17,21)
• InChIKey: PXDRQOQZGRHQES-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-[(2-ethyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)acetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-({1-[(2-ethylimidazol-1-yl)methyl]cyclopropyl}methyl)acetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-({1-[(2-ethyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.272554
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.19590695
• LogD (pH = 7.4): 0.6012691
• Log P: 0.7979024
• 摩尔折射率: 93.5768 cm^3
• 极化性: 34.919884 Å^3
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.31
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 8