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

• ChemBase编号: 351793
• 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)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCN(C(C1)(C)C)c1ccccc1OC)N
• InChI: InChI=1S/C19H26N4O2S/c1-5-13-16(26-18(20)21-13)17(24)22-10-11-23(19(2,3)12-22)14-8-6-7-9-15(14)25-4/h6-9H,5,10-12H2,1-4H3,(H2,20,21)
• InChIKey: NFEDSGIIHALPDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.807876
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0251799
• LogD (pH = 7.4): 3.0273924
• Log P: 3.0274208
• 摩尔折射率: 105.3832 cm^3
• 极化性: 39.28202 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: 1.84
• LOG S: -3.5
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 4