(prop-2-en-1-yl)(prop-2-yn-1-yl){[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine

• ChemBase编号: 382171
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: c1(c(n2c(n1)scc2)CN(CC#C)CC=C)C(=O)N1CCCC1
• Canonical SMILES: C=CCN(Cc1c(nc2n1ccs2)C(=O)N1CCCC1)CC#C
• InChI: InChI=1S/C17H20N4OS/c1-3-7-19(8-4-2)13-14-15(16(22)20-9-5-6-10-20)18-17-21(14)11-12-23-17/h1,4,11-12H,2,5-10,13H2
• InChIKey: PEYJCQKMJJPNAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (prop-2-en-1-yl)(prop-2-yn-1-yl){[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• IUPAC传统名: prop-2-en-1-yl(prop-2-yn-1-yl){[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• 别名: N-2-propyn-1-yl-N-{[6-(1-pyrrolidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-2-propen-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8791648
• LogD (pH = 7.4): 1.6736007
• Log P: 1.7036217
• 摩尔折射率: 104.7163 cm^3
• 极化性: 34.53742 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.61
• LOG S: -2.56
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 7