N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 386321
• 分子式: C16H20N4O2S2
• 平均质量: 364.4856
• 单一同位素质量: 364.1027679
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCCSCc1oc(cc1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(o1)CSCCNC(=O)c1cn2c(n1)scc2)C
• InChI: InChI=1S/C16H20N4O2S2/c1-19(2)9-12-3-4-13(22-12)11-23-7-5-17-15(21)14-10-20-6-8-24-16(20)18-14/h3-4,6,8,10H,5,7,9,11H2,1-2H3,(H,17,21)
• InChIKey: GSWWXXGHVICYQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.249277
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1005213
• LogD (pH = 7.4): 0.6698011
• Log P: 1.4322188
• 摩尔折射率: 109.8683 cm^3
• 极化性: 36.950947 Å^3
• 极化表面积: 62.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.32
• 极化表面积: 62.78 Å^2
• 可自由旋转的化学键: 8