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

• ChemBase编号: 671749
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(C(=O)N2CC(N(c3c(OC)cccc3)CC2)(C)C)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N1CCN(C(C1)(C)C)c1ccccc1OC)C
• InChI: InChI=1S/C19H26N4O2S/c1-13-16(26-18(20-4)21-13)17(24)22-10-11-23(19(2,3)12-22)14-8-6-7-9-15(14)25-5/h6-9H,10-12H2,1-5H3,(H,20,21)
• InChIKey: HSYYTNUMJIYNSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.838861
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6281629
• LogD (pH = 7.4): 2.6285837
• Log P: 2.628589
• 摩尔折射率: 106.2497 cm^3
• 极化性: 39.282177 Å^3
• 极化表面积: 57.7 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: -3.21
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4