2-(2,5-dimethyl-1H-pyrrol-1-yl)-5-acetamido-N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]benzamide

• ChemBase编号: 476744
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: n1(c2c(C(=O)NCCc3cc(=O)[nH]cn3)cc(NC(=O)C)cc2)c(ccc1C)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)NCCc1nc[nH]c(=O)c1)n1c(C)ccc1C
• InChI: InChI=1S/C21H23N5O3/c1-13-4-5-14(2)26(13)19-7-6-17(25-15(3)27)10-18(19)21(29)22-9-8-16-11-20(28)24-12-23-16/h4-7,10-12H,8-9H2,1-3H3,(H,22,29)(H,25,27)(H,23,24,28)
• InChIKey: FBOGQKGUYQLQTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethyl-1H-pyrrol-1-yl)-5-acetamido-N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]benzamide
• IUPAC传统名: 2-(2,5-dimethylpyrrol-1-yl)-5-acetamido-N-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]benzamide
• 别名: 5-(acetylamino)-2-(2,5-dimethyl-1H-pyrrol-1-yl)-N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.431181
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.821749
• LogD (pH = 7.4): 0.8182676
• Log P: 0.8218307
• 摩尔折射率: 123.774 cm^3
• 极化性: 41.576008 Å^3
• 极化表面积: 104.59 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: 3
• Log P: 1.31
• LOG S: -3.19
• 极化表面积: 108.88 Å^2
• 可自由旋转的化学键: 6