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

• ChemBase编号: 510484
• 分子式: C22H33N5
• 平均质量: 367.53092
• 单一同位素质量: 367.27359608
• SMILES: c1(CN(C(c2ncncc2)C)C)cc(c(cc1C)C)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1cc(CN(C(c2ccncn2)C)C)c(cc1C)C
• InChI: InChI=1S/C22H33N5/c1-17-12-18(2)21(15-27-10-8-25(4)9-11-27)13-20(17)14-26(5)19(3)22-6-7-23-16-24-22/h6-7,12-13,16,19H,8-11,14-15H2,1-5H3
• InChIKey: VFHNIWMQQBULFM-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)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: ({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-{2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]benzyl}-N-methyl-1-pyrimidin-4-ylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3040664
• LogD (pH = 7.4): 1.8543228
• Log P: 3.1812005
• 摩尔折射率: 114.5245 cm^3
• 极化性: 43.958004 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: 1.27
• LOG S: -1.96
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 6