N-[(6-methylquinolin-5-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 719798
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(c2c(nccc2)ccc1C)CNC(=O)C(N1CCCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C22H24N4O/c1-16-8-9-20-18(7-5-11-24-20)19(16)15-25-22(27)21(26-12-2-3-13-26)17-6-4-10-23-14-17/h4-11,14,21H,2-3,12-13,15H2,1H3,(H,25,27)
• InChIKey: DAZWZROVHCWUGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methylquinolin-5-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(6-methylquinolin-5-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-[(6-methyl-5-quinolinyl)methyl]-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.082741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.75053793
• LogD (pH = 7.4): 2.3351681
• Log P: 2.6049898
• 摩尔折射率: 106.1087 cm^3
• 极化性: 42.329826 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.22
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5