({2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)(methyl)[2-(1H-pyrazol-1-yl)ethyl]amine

• ChemBase编号: 676892
• 分子式: C21H33N5
• 平均质量: 355.52022
• 单一同位素质量: 355.27359608
• SMILES: c1(c(c(CN(CCn2nccc2)C)cc(c1)C)C)CN1CCN(CC1)C
• Canonical SMILES: CN(Cc1cc(C)cc(c1C)CN1CCN(CC1)C)CCn1cccn1
• InChI: InChI=1S/C21H33N5/c1-18-14-20(16-24(4)10-13-26-7-5-6-22-26)19(2)21(15-18)17-25-11-8-23(3)9-12-25/h5-7,14-15H,8-13,16-17H2,1-4H3
• InChIKey: VVGDFNVQEOBMDG-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)[2-(1H-pyrazol-1-yl)ethyl]amine
• IUPAC传统名: ({2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)(methyl)[2-(pyrazol-1-yl)ethyl]amine
• 别名: N-{2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]benzyl}-N-methyl-2-(1H-pyrazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8850288
• LogD (pH = 7.4): 0.5812089
• Log P: 2.9595826
• 摩尔折射率: 122.2683 cm^3
• 极化性: 42.471935 Å^3
• 极化表面积: 27.54 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: 1.96
• LOG S: -2.46
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 7