2-(5-amino-1,3,4-thiadiazol-2-yl)-N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}acetamide

• ChemBase编号: 834876
• 分子式: C15H18N4OS2
• 平均质量: 334.45962
• 单一同位素质量: 334.09220322
• SMILES: s1c(nnc1N)CC(=O)N(C1CC1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN(C(=O)Cc1nnc(s1)N)C1CC1
• InChI: InChI=1S/C15H18N4OS2/c1-21-12-6-2-10(3-7-12)9-19(11-4-5-11)14(20)8-13-17-18-15(16)22-13/h2-3,6-7,11H,4-5,8-9H2,1H3,(H2,16,18)
• InChIKey: BIAOMLDVMUSMIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}acetamide
• 别名: 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-cyclopropyl-N-[4-(methylthio)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.154537
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0775704
• LogD (pH = 7.4): 2.0775733
• Log P: 2.0775735
• 摩尔折射率: 92.546 cm^3
• 极化性: 34.401814 Å^3
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.34
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 6