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

• ChemBase编号: 628946
• 分子式: C22H35N5
• 平均质量: 369.5468
• 单一同位素质量: 369.28924615
• SMILES: c1(cn(nc1)CC)CN(Cc1c(c(CN2CCN(CC2)C)cc(c1)C)C)C
• Canonical SMILES: CCn1ncc(c1)CN(Cc1cc(C)cc(c1C)CN1CCN(CC1)C)C
• InChI: InChI=1S/C22H35N5/c1-6-27-15-20(13-23-27)14-25(5)16-21-11-18(2)12-22(19(21)3)17-26-9-7-24(4)8-10-26/h11-13,15H,6-10,14,16-17H2,1-5H3
• InChIKey: SRTQBCMZJHUREH-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)[(1-ethyl-1H-pyrazol-4-yl)methyl]methylamine
• IUPAC传统名: ({2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)[(1-ethylpyrazol-4-yl)methyl]methylamine
• 别名: 1-{2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl}-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9706134
• LogD (pH = 7.4): 1.47522
• Log P: 3.239143
• 摩尔折射率: 127.5405 cm^3
• 极化性: 44.313515 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: 1.95
• LOG S: -2.55
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 7