N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2,2-dimethyl-1-(thiophen-2-yl)cyclopropane-1-carboxamide

• ChemBase编号: 738960
• 分子式: C14H18N4OS2
• 平均质量: 322.44892
• 单一同位素质量: 322.09220322
• SMILES: C1(C(C1)(C)C)(c1sccc1)C(=O)NCCc1sc(nn1)N
• Canonical SMILES: Nc1nnc(s1)CCNC(=O)C1(CC1(C)C)c1cccs1
• InChI: InChI=1S/C14H18N4OS2/c1-13(2)8-14(13,9-4-3-7-20-9)11(19)16-6-5-10-17-18-12(15)21-10/h3-4,7H,5-6,8H2,1-2H3,(H2,15,18)(H,16,19)
• InChIKey: ZLYASXYZHRDAJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2,2-dimethyl-1-(thiophen-2-yl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2,2-dimethyl-1-(thiophen-2-yl)cyclopropane-1-carboxamide
• 别名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2,2-dimethyl-1-(2-thienyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.085066
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8279685
• LogD (pH = 7.4): 1.8279722
• Log P: 1.8279723
• 摩尔折射率: 85.4153 cm^3
• 极化性: 31.903154 Å^3
• 极化表面积: 80.9 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: 3
• 质子供体: 2
• Log P: 1.58
• LOG S: -2.9
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 5