N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-2,2-dimethylcyclopropane-1-carboxamide

• ChemBase编号: 653037
• 分子式: C11H18N4OS
• 平均质量: 254.35182
• 单一同位素质量: 254.12013222
• SMILES: c1(sc(nn1)N)C(NC(=O)C1C(C1)(C)C)(C)C
• Canonical SMILES: O=C(C1CC1(C)C)NC(c1nnc(s1)N)(C)C
• InChI: InChI=1S/C11H18N4OS/c1-10(2)5-6(10)7(16)13-11(3,4)8-14-15-9(12)17-8/h6H,5H2,1-4H3,(H2,12,15)(H,13,16)
• InChIKey: RAEWYELAITXEHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-2,2-dimethylcyclopropane-1-carboxamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-2,2-dimethylcyclopropane-1-carboxamide
• 别名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-2,2-dimethylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.362465
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.98978776
• LogD (pH = 7.4): 0.9897858
• Log P: 0.98979
• 摩尔折射率: 68.4372 cm^3
• 极化性: 25.487827 Å^3
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.81
• LOG S: -1.75
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 3