4-ethyl-5-{4-[(2-methylphenyl)methyl]piperazine-1-carbonyl}-1,3-thiazol-2-amine

• ChemBase编号: 639187
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(C(=O)N2CCN(Cc3c(C)cccc3)CC2)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCN(CC1)Cc1ccccc1C)N
• InChI: InChI=1S/C18H24N4OS/c1-3-15-16(24-18(19)20-15)17(23)22-10-8-21(9-11-22)12-14-7-5-4-6-13(14)2/h4-7H,3,8-12H2,1-2H3,(H2,19,20)
• InChIKey: ZAMKZOGRFSPFBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-{4-[(2-methylphenyl)methyl]piperazine-1-carbonyl}-1,3-thiazol-2-amine
• IUPAC传统名: 4-ethyl-5-{4-[(2-methylphenyl)methyl]piperazine-1-carbonyl}-1,3-thiazol-2-amine
• 别名: 4-ethyl-5-{[4-(2-methylbenzyl)-1-piperazinyl]carbonyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 15.808409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.581883
• LogD (pH = 7.4): 2.7506845
• Log P: 2.8347147
• 摩尔折射率: 99.0183 cm^3
• 极化性: 37.050526 Å^3
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.99
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4