4-ethyl-5-[4-(4-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-1,3-thiazol-2-amine

• ChemBase编号: 423472
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(C(=O)N2C(CN(c3ccc(cc3)OC)CC2)C)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCN(CC1C)c1ccc(cc1)OC)N
• InChI: InChI=1S/C18H24N4O2S/c1-4-15-16(25-18(19)20-15)17(23)22-10-9-21(11-12(22)2)13-5-7-14(24-3)8-6-13/h5-8,12H,4,9-11H2,1-3H3,(H2,19,20)
• InChIKey: QMOCTMMXDSKGCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.805013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7253973
• LogD (pH = 7.4): 2.7465684
• Log P: 2.746844
• 摩尔折射率: 100.745 cm^3
• 极化性: 37.444744 Å^3
• 极化表面积: 71.69 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: 1.09
• LOG S: -2.76
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 4