methyl({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 466460
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: N(Cc1c(OCCN2CCN(CC2)C)cccc1)(C(c1ncncc1)C)C
• Canonical SMILES: CN1CCN(CC1)CCOc1ccccc1CN(C(c1ccncn1)C)C
• InChI: InChI=1S/C21H31N5O/c1-18(20-8-9-22-17-23-20)25(3)16-19-6-4-5-7-21(19)27-15-14-26-12-10-24(2)11-13-26/h4-9,17-18H,10-16H2,1-3H3
• InChIKey: FBMWCDKIFXWAFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: methyl({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-methyl-N-{2-[2-(4-methylpiperazin-1-yl)ethoxy]benzyl}-1-pyrimidin-4-ylethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5673492
• LogD (pH = 7.4): 1.1505474
• Log P: 2.0739343
• 摩尔折射率: 110.3817 cm^3
• 极化性: 42.925648 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.63
• LOG S: -1.42
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 8