4-(6-ethylpyrimidin-4-yl)-N-(2-methylquinolin-5-yl)piperazine-1-carboxamide

• ChemBase编号: 703254
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: C(=O)(N1CCN(c2cc(ncn2)CC)CC1)Nc1c2c(nc(cc2)C)ccc1
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)C(=O)Nc1cccc2c1ccc(n2)C
• InChI: InChI=1S/C21H24N6O/c1-3-16-13-20(23-14-22-16)26-9-11-27(12-10-26)21(28)25-19-6-4-5-18-17(19)8-7-15(2)24-18/h4-8,13-14H,3,9-12H2,1-2H3,(H,25,28)
• InChIKey: APNWZYSRKFPLAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-ethylpyrimidin-4-yl)-N-(2-methylquinolin-5-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(6-ethylpyrimidin-4-yl)-N-(2-methylquinolin-5-yl)piperazine-1-carboxamide
• 别名: 4-(6-ethylpyrimidin-4-yl)-N-(2-methylquinolin-5-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.682077
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.316785
• LogD (pH = 7.4): 2.8435926
• Log P: 2.8548806
• 摩尔折射率: 110.6487 cm^3
• 极化性: 42.063107 Å^3
• 极化表面积: 74.25 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: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.17
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 3