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

• ChemBase编号: 780869
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N(Cc1cn(nc1)c1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)CN(C(=O)CN1C(=O)CCNC1=O)C
• InChI: InChI=1S/C18H21N5O3/c1-13-4-3-5-15(8-13)23-11-14(9-20-23)10-21(2)17(25)12-22-16(24)6-7-19-18(22)26/h3-5,8-9,11H,6-7,10,12H2,1-2H3,(H,19,26)
• InChIKey: XDCKGLYQIMVSJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.223576
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45254284
• LogD (pH = 7.4): 0.45257312
• Log P: 0.45257416
• 摩尔折射率: 96.3579 cm^3
• 极化性: 36.820755 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: -0.68
• LOG S: -2.52
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5