N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-(propan-2-yl)acetamide

• ChemBase编号: 387494
• 分子式: C15H25N5OS
• 平均质量: 323.4569
• 单一同位素质量: 323.17798145
• SMILES: C1(=S)N[C@H](CC(=O)N(Cc2cn(nc2)C)C(C)C)C[C@H](N1)C
• Canonical SMILES: C[C@@H]1C[C@H](NC(=S)N1)CC(=O)N(C(C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C15H25N5OS/c1-10(2)20(9-12-7-16-19(4)8-12)14(21)6-13-5-11(3)17-15(22)18-13/h7-8,10-11,13H,5-6,9H2,1-4H3,(H2,17,18,22)/t11-,13+/m1/s1
• InChIKey: MSMXQPMPNGYMGU-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide
• 别名: N-isopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-[(4S*,6R*)-6-methyl-2-thioxohexahydropyrimidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.20137
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.619206
• LogD (pH = 7.4): 0.6192854
• Log P: 0.6192865
• 摩尔折射率: 102.9953 cm^3
• 极化性: 35.340427 Å^3
• 极化表面积: 62.19 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: 2
• 质子供体: 2
• Log P: -0.48
• LOG S: -2.46
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5