2-[4-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-N-ethylacetamide

• ChemBase编号: 544519
• 分子式: C14H23N5O2S
• 平均质量: 325.42972
• 单一同位素质量: 325.157246
• SMILES: c1(C(=O)N2CCN(CC(=O)NCC)CC2)c(nc(s1)N)CC
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)c1sc(nc1CC)N
• InChI: InChI=1S/C14H23N5O2S/c1-3-10-12(22-14(15)17-10)13(21)19-7-5-18(6-8-19)9-11(20)16-4-2/h3-9H2,1-2H3,(H2,15,17)(H,16,20)
• InChIKey: YDBINIAXPQSIRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-N-ethylacetamide
• IUPAC传统名: 2-[4-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-N-ethylacetamide
• 别名: 2-{4-[(2-amino-4-ethyl-1,3-thiazol-5-yl)carbonyl]-1-piperazinyl}-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 14.780839
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.29262516
• LogD (pH = 7.4): -0.15374313
• Log P: -0.1516552
• 摩尔折射率: 86.9166 cm^3
• 极化性: 32.5082 Å^3
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.24
• LOG S: -2.68
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5