2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}acetamide

• ChemBase编号: 703740
• 分子式: C17H21N5OS2
• 平均质量: 375.51154
• 单一同位素质量: 375.11875232
• SMILES: c1(sc(nn1)Cc1c(C)cccc1)NC(=O)C[C@H]1NC(=S)N[C@@H](C1)C
• Canonical SMILES: C[C@@H]1C[C@@H](CC(=O)Nc2nnc(s2)Cc2ccccc2C)NC(=S)N1
• InChI: InChI=1S/C17H21N5OS2/c1-10-5-3-4-6-12(10)8-15-21-22-17(25-15)20-14(23)9-13-7-11(2)18-16(24)19-13/h3-6,11,13H,7-9H2,1-2H3,(H2,18,19,24)(H,20,22,23)/t11-,13+/m1/s1
• InChIKey: YKMVEDTUICJDJB-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}acetamide
• IUPAC传统名: 2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}acetamide
• 别名: N-[5-(2-methylbenzyl)-1,3,4-thiadiazol-2-yl]-2-[(4S*,6R*)-6-methyl-2-thioxohexahydropyrimidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.416749
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.417579
• LogD (pH = 7.4): 2.417188
• Log P: 2.4175847
• 摩尔折射率: 105.9819 cm^3
• 极化性: 39.449562 Å^3
• 极化表面积: 78.94 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: 3
• Log P: 2.49
• LOG S: -4.07
• 极化表面积: 78.94 Å^2
• 可自由旋转的化学键: 5