({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)(methyl)(pyrazin-2-ylmethyl)amine

• ChemBase编号: 641686
• 分子式: C21H31N5
• 平均质量: 353.50434
• 单一同位素质量: 353.25794602
• SMILES: c1(cc(c(cc1C)C)CN(Cc1nccnc1)C)CN1CCN(CC1)C
• Canonical SMILES: CN(Cc1cc(CN2CCN(CC2)C)c(cc1C)C)Cc1cnccn1
• InChI: InChI=1S/C21H31N5/c1-17-11-18(2)20(15-26-9-7-24(3)8-10-26)12-19(17)14-25(4)16-21-13-22-5-6-23-21/h5-6,11-13H,7-10,14-16H2,1-4H3
• InChIKey: DOEAGCOFXDNFDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)(methyl)(pyrazin-2-ylmethyl)amine
• IUPAC传统名: ({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)(methyl)(pyrazin-2-ylmethyl)amine
• 别名: 1-{2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}-N-methyl-N-(pyrazin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0045984
• LogD (pH = 7.4): 0.87116206
• Log P: 2.100602
• 摩尔折射率: 109.0525 cm^3
• 极化性: 42.1088 Å^3
• 极化表面积: 35.5 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: 5
• 质子供体: 0
• Log P: 0.97
• LOG S: -1.6
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 6