N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-(pyrrolidin-1-yl)-6-(thiophen-2-yl)pyridine-3-carboxamide

• ChemBase编号: 619121
• 分子式: C21H21N5OS2
• 平均质量: 423.55434
• 单一同位素质量: 423.11875232
• SMILES: c12n(cc(n1)CNC(=O)c1c(nc(c3sccc3)cc1)N1CCCC1)cc(s2)C
• Canonical SMILES: Cc1cn2c(s1)nc(c2)CNC(=O)c1ccc(nc1N1CCCC1)c1cccs1
• InChI: InChI=1S/C21H21N5OS2/c1-14-12-26-13-15(23-21(26)29-14)11-22-20(27)16-6-7-17(18-5-4-10-28-18)24-19(16)25-8-2-3-9-25/h4-7,10,12-13H,2-3,8-9,11H2,1H3,(H,22,27)
• InChIKey: OQPDTJBJZPFKDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-(pyrrolidin-1-yl)-6-(thiophen-2-yl)pyridine-3-carboxamide
• IUPAC传统名: N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-(pyrrolidin-1-yl)-6-(thiophen-2-yl)pyridine-3-carboxamide
• 别名: N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2-(1-pyrrolidinyl)-6-(2-thienyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.950223
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.992507
• LogD (pH = 7.4): 4.0198655
• Log P: 4.020223
• 摩尔折射率: 128.4145 cm^3
• 极化性: 44.496204 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.12
• LOG S: -7.48
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5