({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)(methyl)(1,3-thiazol-2-ylmethyl)amine

• ChemBase编号: 827746
• 分子式: C20H30N4S
• 平均质量: 358.544
• 单一同位素质量: 358.21911798
• SMILES: n1c(scc1)CN(Cc1cc(c(cc1C)C)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1cc(CN(Cc2nccs2)C)c(cc1C)C
• InChI: InChI=1S/C20H30N4S/c1-16-11-17(2)19(14-24-8-6-22(3)7-9-24)12-18(16)13-23(4)15-20-21-5-10-25-20/h5,10-12H,6-9,13-15H2,1-4H3
• InChIKey: GFEBYTPUJWHUGN-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)(1,3-thiazol-2-ylmethyl)amine
• IUPAC传统名: ({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)(methyl)(1,3-thiazol-2-ylmethyl)amine
• 别名: 1-{2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}-N-methyl-N-(1,3-thiazol-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0045377
• LogD (pH = 7.4): 1.9404075
• Log P: 3.186434
• 摩尔折射率: 108.4239 cm^3
• 极化性: 41.656544 Å^3
• 极化表面积: 22.61 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: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.2
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 6