({2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)(methyl)[1-(pyridin-2-yl)propan-2-yl]amine

• ChemBase编号: 368176
• 分子式: C24H36N4
• 平均质量: 380.56944
• 单一同位素质量: 380.29399717
• SMILES: c1(c(c(CN2CCN(CC2)C)cc(c1)C)C)CN(C(Cc1ncccc1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1cc(C)cc(c1C)CN(C(Cc1ccccn1)C)C
• InChI: InChI=1S/C24H36N4/c1-19-14-22(17-27(5)20(2)16-24-8-6-7-9-25-24)21(3)23(15-19)18-28-12-10-26(4)11-13-28/h6-9,14-15,20H,10-13,16-18H2,1-5H3
• InChIKey: KAMVGAOLBYIITO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)(methyl)[1-(pyridin-2-yl)propan-2-yl]amine
• IUPAC传统名: ({2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)(methyl)[1-(pyridin-2-yl)propan-2-yl]amine
• 别名: N-{2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]benzyl}-N-methyl-1-pyridin-2-ylpropan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2859788
• LogD (pH = 7.4): 0.83312804
• Log P: 3.971862
• 摩尔折射率: 120.3276 cm^3
• 极化性: 46.65067 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -1.85
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 7