4-[1-({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amino)ethyl]hepta-1,6-dien-4-ol

• ChemBase编号: 558900
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: c1(nc2n(c1CNC(C(O)(CC=C)CC=C)C)ccs2)C(=O)N1CCCC1
• Canonical SMILES: C=CCC(C(NCc1c(nc2n1ccs2)C(=O)N1CCCC1)C)(CC=C)O
• InChI: InChI=1S/C20H28N4O2S/c1-4-8-20(26,9-5-2)15(3)21-14-16-17(18(25)23-10-6-7-11-23)22-19-24(16)12-13-27-19/h4-5,12-13,15,21,26H,1-2,6-11,14H2,3H3
• InChIKey: YYEQMMJGRXKADZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amino)ethyl]hepta-1,6-dien-4-ol
• IUPAC传统名: 4-[1-({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amino)ethyl]hepta-1,6-dien-4-ol
• 别名: 4-[1-({[6-(1-pyrrolidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amino)ethyl]-1,6-heptadien-4-ol

理论计算性质

JChem

• Acid pKa: 14.080051
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.69286054
• LogD (pH = 7.4): 0.98076564
• Log P: 2.1110718
• 摩尔折射率: 120.785 cm^3
• 极化性: 41.536194 Å^3
• 极化表面积: 69.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.34
• LOG S: -4.02
• 极化表面积: 69.87 Å^2
• 可自由旋转的化学键: 9