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

• ChemBase编号: 507476
• 分子式: C22H35N5
• 平均质量: 369.5468
• 单一同位素质量: 369.28924615
• SMILES: n1n(cc(c1)CCN(Cc1cc(c(cc1C)C)CN1CCN(CC1)C)C)C
• Canonical SMILES: CN(Cc1cc(CN2CCN(CC2)C)c(cc1C)C)CCc1cnn(c1)C
• InChI: InChI=1S/C22H35N5/c1-18-12-19(2)22(17-27-10-8-24(3)9-11-27)13-21(18)16-25(4)7-6-20-14-23-26(5)15-20/h12-15H,6-11,16-17H2,1-5H3
• InChIKey: VWHRIFZQFUYLIL-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)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: ({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)(methyl)[2-(1-methylpyrazol-4-yl)ethyl]amine
• 别名: N-{2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]benzyl}-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.019061
• LogD (pH = 7.4): 0.14785975
• Log P: 3.1709962
• 摩尔折射率: 127.5469 cm^3
• 极化性: 44.2369 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: 1.66
• LOG S: -2.3
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 7