N-cyclohexyl-2-(2,6-dioxo-1,3-diazinan-1-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 726680
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N(Cc1cn(nc1)C)C1CCCCC1
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)CN1C(=O)CCNC1=O)C1CCCCC1
• InChI: InChI=1S/C17H25N5O3/c1-20-10-13(9-19-20)11-21(14-5-3-2-4-6-14)16(24)12-22-15(23)7-8-18-17(22)25/h9-10,14H,2-8,11-12H2,1H3,(H,18,25)
• InChIKey: FFUSSCITAQIEKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-(2,6-dioxo-1,3-diazinan-1-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: N-cyclohexyl-2-(2,6-dioxo-1,3-diazinan-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide
• 别名: N-cyclohexyl-2-(2,6-dioxotetrahydropyrimidin-1(2H)-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.356272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08038452
• LogD (pH = 7.4): 0.08046338
• Log P: 0.08046487
• 摩尔折射率: 102.8726 cm^3
• 极化性: 35.078033 Å^3
• 极化表面积: 87.54 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: 4
• 质子供体: 1
• Log P: -1.03
• LOG S: -2.16
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5