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

• ChemBase编号: 346504
• 分子式: C19H27N5O3S
• 平均质量: 405.51438
• 单一同位素质量: 405.18346075
• SMILES: c1(nc2n(c1CNC1CCN(C(=O)OCC)CC1)ccs2)C(=O)N1CCCC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCc1c(nc2n1ccs2)C(=O)N1CCCC1
• InChI: InChI=1S/C19H27N5O3S/c1-2-27-19(26)23-9-5-14(6-10-23)20-13-15-16(17(25)22-7-3-4-8-22)21-18-24(15)11-12-28-18/h11-12,14,20H,2-10,13H2,1H3
• InChIKey: DTVZYSSWOQVJPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 0.5910405
• 摩尔折射率: 118.7732 cm^3
• 极化性: 40.80395 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2568188
• LogD (pH = 7.4): -0.60521257

Provided by Chembridge

• Log P: 0.61
• LOG S: -4.68
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1