6-(4-fluorophenyl)-N-[2-methyl-1-(morpholin-4-yl)propan-2-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 684927
• 分子式: C20H23FN4O2S
• 平均质量: 402.4856232
• 单一同位素质量: 402.15257522
• SMILES: n12c(C(=O)NC(CN3CCOCC3)(C)C)csc1nc(c2)c1ccc(cc1)F
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccc(cc1)F)NC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C20H23FN4O2S/c1-20(2,13-24-7-9-27-10-8-24)23-18(26)17-12-28-19-22-16(11-25(17)19)14-3-5-15(21)6-4-14/h3-6,11-12H,7-10,13H2,1-2H3,(H,23,26)
• InChIKey: IKSBAJXWGUEVRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-fluorophenyl)-N-[2-methyl-1-(morpholin-4-yl)propan-2-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-fluorophenyl)-N-[2-methyl-1-(morpholin-4-yl)propan-2-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-(1,1-dimethyl-2-morpholin-4-ylethyl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4471614
• LogD (pH = 7.4): 2.412507
• Log P: 2.4606416
• 摩尔折射率: 118.4962 cm^3
• 极化性: 41.65969 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.237186

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.35
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5