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

• ChemBase编号: 580518
• 分子式: C21H32N4S
• 平均质量: 372.57058
• 单一同位素质量: 372.23476804
• SMILES: n1c(csc1C)CN(Cc1cc(c(cc1C)C)CN1CCN(CC1)C)C
• Canonical SMILES: CN(Cc1cc(CN2CCN(CC2)C)c(cc1C)C)Cc1csc(n1)C
• InChI: InChI=1S/C21H32N4S/c1-16-10-17(2)20(13-25-8-6-23(4)7-9-25)11-19(16)12-24(5)14-21-15-26-18(3)22-21/h10-11,15H,6-9,12-14H2,1-5H3
• InChIKey: USZWDJACVLWOJA-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-methyl-1,3-thiazol-4-yl)methyl]amine
• IUPAC传统名: ({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)(methyl)[(2-methyl-1,3-thiazol-4-yl)methyl]amine
• 别名: 1-{2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9118984
• LogD (pH = 7.4): 2.0633683
• Log P: 3.3178043
• 摩尔折射率: 113.0154 cm^3
• 极化性: 43.415142 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: 2.35
• LOG S: -2.92
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 6