N-[(6-methylquinolin-5-yl)methyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase编号: 714548
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(N2CCN(CC(=O)NCc3c4c(nccc4)ccc3C)CC2)ncccn1
• Canonical SMILES: O=C(CN1CCN(CC1)c1ncccn1)NCc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C21H24N6O/c1-16-5-6-19-17(4-2-7-22-19)18(16)14-25-20(28)15-26-10-12-27(13-11-26)21-23-8-3-9-24-21/h2-9H,10-15H2,1H3,(H,25,28)
• InChIKey: JFRBYIURYAHPSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methylquinolin-5-yl)methyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC传统名: N-[(6-methylquinolin-5-yl)methyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• 别名: N-[(6-methyl-5-quinolinyl)methyl]-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.029478
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3892217
• LogD (pH = 7.4): 1.9594128
• Log P: 1.9739509
• 摩尔折射率: 109.5256 cm^3
• 极化性: 42.550278 Å^3
• 极化表面积: 74.25 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: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.11
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5