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

• ChemBase编号: 575271
• 分子式: C15H16N6O2S
• 平均质量: 344.39154
• 单一同位素质量: 344.10554478
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCc1cc(N2CCOCC2)ncn1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C15H16N6O2S/c22-14(12-9-21-3-6-24-15(21)19-12)16-8-11-7-13(18-10-17-11)20-1-4-23-5-2-20/h3,6-7,9-10H,1-2,4-5,8H2,(H,16,22)
• InChIKey: BQBPSGOEZFHPKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.065529
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.59485734
• LogD (pH = 7.4): 0.61952895
• Log P: 0.619853
• 摩尔折射率: 101.6868 cm^3
• 极化性: 33.04118 Å^3
• 极化表面积: 84.65 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: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.4
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 4