1-[4-(3-{[(7-methoxy-4-methylquinolin-2-yl)amino]methyl}pyridin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 727696
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c1(N2CCN(C(=O)C)CC2)c(CNc2nc3c(c(c2)C)ccc(c3)OC)cccn1
• Canonical SMILES: COc1ccc2c(c1)nc(cc2C)NCc1cccnc1N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C23H27N5O2/c1-16-13-22(26-21-14-19(30-3)6-7-20(16)21)25-15-18-5-4-8-24-23(18)28-11-9-27(10-12-28)17(2)29/h4-8,13-14H,9-12,15H2,1-3H3,(H,25,26)
• InChIKey: VCUJKXPWQDJJMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-{[(7-methoxy-4-methylquinolin-2-yl)amino]methyl}pyridin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(3-{[(7-methoxy-4-methylquinolin-2-yl)amino]methyl}pyridin-2-yl)piperazin-1-yl]ethanone
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]methyl}-7-methoxy-4-methyl-2-quinolinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7253713
• LogD (pH = 7.4): 2.6313906
• Log P: 2.8372023
• 摩尔折射率: 119.5101 cm^3
• 极化性: 45.558533 Å^3
• 极化表面积: 70.59 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: 1.8
• LOG S: -4.74
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4