2-methoxy-6-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}benzamide

• ChemBase编号: 480716
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)c2c(OC)cccc2C)cccn1
• Canonical SMILES: COc1cccc(c1C(=O)NCc1cccnc1N1CCN(CC1)C)C
• InChI: InChI=1S/C20H26N4O2/c1-15-6-4-8-17(26-3)18(15)20(25)22-14-16-7-5-9-21-19(16)24-12-10-23(2)11-13-24/h4-9H,10-14H2,1-3H3,(H,22,25)
• InChIKey: SJIYNQNJEKHBPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}benzamide
• IUPAC传统名: 2-methoxy-6-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}benzamide
• 别名: 2-methoxy-6-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.426107
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.46427777
• LogD (pH = 7.4): 2.1505814
• Log P: 2.459734
• 摩尔折射率: 104.7854 cm^3
• 极化性: 39.12258 Å^3
• 极化表面积: 57.7 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: 1.89
• LOG S: -3.4
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5