2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)acetamide

• ChemBase编号: 380225
• 分子式: C14H21N5OS2
• 平均质量: 339.47944
• 单一同位素质量: 339.11875232
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCCc1nc(sc1)CSC)N
• Canonical SMILES: CSCc1scc(n1)CCNC(=O)C(c1c(C)n[nH]c1C)N
• InChI: InChI=1S/C14H21N5OS2/c1-8-12(9(2)19-18-8)13(15)14(20)16-5-4-10-6-22-11(17-10)7-21-3/h6,13H,4-5,7,15H2,1-3H3,(H,16,20)(H,18,19)
• InChIKey: DVICYILKNHBVKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)acetamide
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)acetamide
• 别名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-{2-[(methylthio)methyl]-1,3-thiazol-4-yl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.524177
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5817729
• LogD (pH = 7.4): -0.013776783
• Log P: 0.27919266
• 摩尔折射率: 91.4279 cm^3
• 极化性: 34.904236 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.7
• LOG S: -2.27
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 7