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

• ChemBase编号: 685554
• 分子式: C15H25N5O2S
• 平均质量: 339.4563
• 单一同位素质量: 339.17289607
• SMILES: C1(=S)N[C@H](CC(=O)N(Cc2cn(nc2)C)CCOC)C[C@H](N1)C
• Canonical SMILES: COCCN(C(=O)C[C@@H]1C[C@@H](C)NC(=S)N1)Cc1cnn(c1)C
• InChI: InChI=1S/C15H25N5O2S/c1-11-6-13(18-15(23)17-11)7-14(21)20(4-5-22-3)10-12-8-16-19(2)9-12/h8-9,11,13H,4-7,10H2,1-3H3,(H2,17,18,23)/t11-,13+/m1/s1
• InChIKey: WJLZOKBADVYKOS-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetamide
• IUPAC传统名: N-(2-methoxyethyl)-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide
• 别名: N-(2-methoxyethyl)-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: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.20115244
• LogD (pH = 7.4): -0.2010731
• Log P: -0.20107202
• 摩尔折射率: 104.8714 cm^3
• 极化性: 36.04683 Å^3
• 极化表面积: 71.42 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: 3
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.19
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 7