2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}acetamide

• ChemBase编号: 446067
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: c12nc(cn1ccs2)CC(=O)NCc1cc(N2CCOCC2)ncn1
• Canonical SMILES: O=C(Cc1cn2c(n1)scc2)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C16H18N6O2S/c23-15(8-13-10-22-3-6-25-16(22)20-13)17-9-12-7-14(19-11-18-12)21-1-4-24-5-2-21/h3,6-7,10-11H,1-2,4-5,8-9H2,(H,17,23)
• InChIKey: OHZNPBFMBGUXNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}acetamide
• IUPAC传统名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}acetamide
• 别名: 2-imidazo[2,1-b][1,3]thiazol-6-yl-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.431328
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5615527
• LogD (pH = 7.4): 0.59952176
• Log P: 0.6000184
• 摩尔折射率: 105.7382 cm^3
• 极化性: 35.06224 Å^3
• 极化表面积: 84.65 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: 5
• 质子供体: 1
• Log P: -0.18
• LOG S: -2.97
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 5