5-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-amine

• ChemBase编号: 441449
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(C(=O)N2CC(N(CC2)c2ccc(cc2)OC)(C)C)c(nc(s1)N)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)c1sc(nc1C)N
• InChI: InChI=1S/C18H24N4O2S/c1-12-15(25-17(19)20-12)16(23)21-9-10-22(18(2,3)11-21)13-5-7-14(24-4)8-6-13/h5-8H,9-11H2,1-4H3,(H2,19,20)
• InChIKey: DQGMZFDUXUZOSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.822682
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3107998
• LogD (pH = 7.4): 2.3266795
• Log P: 2.326885
• 摩尔折射率: 100.7563 cm^3
• 极化性: 37.44452 Å^3
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.77
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 3