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

• ChemBase编号: 450241
• 分子式: C18H27N5O2S
• 平均质量: 377.50428
• 单一同位素质量: 377.18854613
• SMILES: c1(nc2n(c1CNCCN1CC(O)CCC1)ccs2)C(=O)N1CCCC1
• Canonical SMILES: OC1CCCN(C1)CCNCc1c(nc2n1ccs2)C(=O)N1CCCC1
• InChI: InChI=1S/C18H27N5O2S/c24-14-4-3-6-21(13-14)9-5-19-12-15-16(17(25)22-7-1-2-8-22)20-18-23(15)10-11-26-18/h10-11,14,19,24H,1-9,12-13H2
• InChIKey: VLLCNANFBKGNED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.886423
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0386722
• LogD (pH = 7.4): -0.87148285
• Log P: 0.15534796
• 摩尔折射率: 114.2013 cm^3
• 极化性: 39.162716 Å^3
• 极化表面积: 73.11 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: 6
• 质子供体: 2
• Log P: 0.06
• LOG S: -2.22
• 极化表面积: 73.11 Å^2
• 可自由旋转的化学键: 6