4-(6-ethylpyrimidin-4-yl)-N-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)piperazine-1-carboxamide

• ChemBase编号: 425804
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: C(=O)(N1CCN(c2cc(ncn2)CC)CC1)Nc1cc2C(=O)OCc2cc1
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)C(=O)Nc1ccc2c(c1)C(=O)OC2
• InChI: InChI=1S/C19H21N5O3/c1-2-14-10-17(21-12-20-14)23-5-7-24(8-6-23)19(26)22-15-4-3-13-11-27-18(25)16(13)9-15/h3-4,9-10,12H,2,5-8,11H2,1H3,(H,22,26)
• InChIKey: FXHDRALKJIGUDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-ethylpyrimidin-4-yl)-N-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(6-ethylpyrimidin-4-yl)-N-(3-oxo-1H-2-benzofuran-5-yl)piperazine-1-carboxamide
• 别名: 4-(6-ethylpyrimidin-4-yl)-N-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.968609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.66966
• LogD (pH = 7.4): 2.1104915
• Log P: 2.12056
• 摩尔折射率: 102.7158 cm^3
• 极化性: 37.412716 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: 0.47
• LOG S: -2.28
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 3