2-(9-methyl-9H-carbazol-3-yl)-N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]acetamide

• ChemBase编号: 562632
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: n1(c2c(c3c1cccc3)cc(CC(=O)NCCc1cc(=O)[nH]cn1)cc2)C
• Canonical SMILES: O=C(Cc1ccc2c(c1)c1ccccc1n2C)NCCc1nc[nH]c(=O)c1
• InChI: InChI=1S/C21H20N4O2/c1-25-18-5-3-2-4-16(18)17-10-14(6-7-19(17)25)11-20(26)22-9-8-15-12-21(27)24-13-23-15/h2-7,10,12-13H,8-9,11H2,1H3,(H,22,26)(H,23,24,27)
• InChIKey: XMCUTGLFWQOKAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(9-methyl-9H-carbazol-3-yl)-N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(9-methylcarbazol-3-yl)-N-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]acetamide
• 别名: 2-(9-methyl-9H-carbazol-3-yl)-N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.431183
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5448021
• LogD (pH = 7.4): 1.5413963
• Log P: 1.5449604
• 摩尔折射率: 105.2215 cm^3
• 极化性: 41.724583 Å^3
• 极化表面积: 75.49 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: 3
• 质子供体: 2
• Log P: 1.2
• LOG S: -3.96
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5