N-(1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}pyrrolidin-3-yl)acetamide

• ChemBase编号: 394948
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: c1(c(n2c(n1)scc2)CN1CC(NC(=O)C)CC1)C(=O)N1CCCC1
• Canonical SMILES: CC(=O)NC1CCN(C1)Cc1c(nc2n1ccs2)C(=O)N1CCCC1
• InChI: InChI=1S/C17H23N5O2S/c1-12(23)18-13-4-7-20(10-13)11-14-15(16(24)21-5-2-3-6-21)19-17-22(14)8-9-25-17/h8-9,13H,2-7,10-11H2,1H3,(H,18,23)
• InChIKey: BPQOEHDVOWEMDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}pyrrolidin-3-yl)acetamide
• IUPAC传统名: N-(1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}pyrrolidin-3-yl)acetamide
• 别名: N-(1-{[6-(pyrrolidin-1-ylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}pyrrolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.040932
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3961658
• LogD (pH = 7.4): -0.34647378
• Log P: -0.2856465
• 摩尔折射率: 107.9336 cm^3
• 极化性: 36.41219 Å^3
• 极化表面积: 69.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.23
• LOG S: -2.95
• 极化表面积: 69.95 Å^2
• 可自由旋转的化学键: 4