2-(methylsulfanyl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 668136
• 分子式: C15H18N4O2S2
• 平均质量: 350.45902
• 单一同位素质量: 350.08711784
• SMILES: c1(nc(sc1)SC)C(=O)NCc1c(N2CCOCC2)nccc1
• Canonical SMILES: CSc1scc(n1)C(=O)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C15H18N4O2S2/c1-22-15-18-12(10-23-15)14(20)17-9-11-3-2-4-16-13(11)19-5-7-21-8-6-19/h2-4,10H,5-9H2,1H3,(H,17,20)
• InChIKey: CMEHRTJLQYTGPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-(methylsulfanyl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-1,3-thiazole-4-carboxamide
• 别名: 2-(methylthio)-N-{[2-(4-morpholinyl)-3-pyridinyl]methyl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.170958
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7298622
• LogD (pH = 7.4): 2.3734913
• Log P: 2.395474
• 摩尔折射率: 93.374 cm^3
• 极化性: 34.93233 Å^3
• 极化表面积: 67.35 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: 1.95
• LOG S: -4.15
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4