4-{[(4-methylphenyl)methyl]amino}-N-[(5-methylpyrazin-2-yl)methyl]benzamide

• ChemBase编号: 331162
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: C(=O)(NCc1ncc(nc1)C)c1ccc(NCc2ccc(cc2)C)cc1
• Canonical SMILES: Cc1ccc(cc1)CNc1ccc(cc1)C(=O)NCc1ncc(nc1)C
• InChI: InChI=1S/C21H22N4O/c1-15-3-5-17(6-4-15)12-24-19-9-7-18(8-10-19)21(26)25-14-20-13-22-16(2)11-23-20/h3-11,13,24H,12,14H2,1-2H3,(H,25,26)
• InChIKey: XCKSRFXZZKFRHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(4-methylphenyl)methyl]amino}-N-[(5-methylpyrazin-2-yl)methyl]benzamide
• IUPAC传统名: 4-{[(4-methylphenyl)methyl]amino}-N-[(5-methylpyrazin-2-yl)methyl]benzamide
• 别名: 4-[(4-methylbenzyl)amino]-N-[(5-methylpyrazin-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.514774
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2592032
• LogD (pH = 7.4): 2.2601924
• Log P: 2.260205
• 摩尔折射率: 104.2488 cm^3
• 极化性: 38.905464 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.67
• LOG S: -4.0
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6