4-(6-ethylpyrimidin-4-yl)-N-(4-oxo-4H-chromen-6-yl)piperazine-1-carboxamide

• ChemBase编号: 669676
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: C(=O)(N1CCN(c2cc(ncn2)CC)CC1)Nc1cc2c(=O)ccoc2cc1
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)C(=O)Nc1ccc2c(c1)c(=O)cco2
• InChI: InChI=1S/C20H21N5O3/c1-2-14-12-19(22-13-21-14)24-6-8-25(9-7-24)20(27)23-15-3-4-18-16(11-15)17(26)5-10-28-18/h3-5,10-13H,2,6-9H2,1H3,(H,23,27)
• InChIKey: JBIJBHWGTOKVFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-ethylpyrimidin-4-yl)-N-(4-oxo-4H-chromen-6-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(6-ethylpyrimidin-4-yl)-N-(4-oxochromen-6-yl)piperazine-1-carboxamide
• 别名: 4-(6-ethylpyrimidin-4-yl)-N-(4-oxo-4H-chromen-6-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.564724
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8111905
• LogD (pH = 7.4): 2.2520227
• Log P: 2.2620904
• 摩尔折射率: 107.366 cm^3
• 极化性: 38.9967 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.7
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 3