2,4-dimethyl-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 643258
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c1(c(nc(s1)C)C)C(=O)NCc1c(N2CCOCC2)nccc1
• Canonical SMILES: O=C(c1sc(nc1C)C)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C16H20N4O2S/c1-11-14(23-12(2)19-11)16(21)18-10-13-4-3-5-17-15(13)20-6-8-22-9-7-20/h3-5H,6-10H2,1-2H3,(H,18,21)
• InChIKey: FOMXVLYDIXEQDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2,4-dimethyl-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-1,3-thiazole-5-carboxamide
• 别名: 2,4-dimethyl-N-{[2-(4-morpholinyl)-3-pyridinyl]methyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.873869
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41832396
• LogD (pH = 7.4): 1.0620468
• Log P: 1.0840309
• 摩尔折射率: 90.3301 cm^3
• 极化性: 33.529034 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.88
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4