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

• ChemBase编号: 521601
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: c1(C(=O)NCc2c(N3CCOCC3)nccc2)c(ncs1)C
• Canonical SMILES: O=C(c1scnc1C)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C15H18N4O2S/c1-11-13(22-10-18-11)15(20)17-9-12-3-2-4-16-14(12)19-5-7-21-8-6-19/h2-4,10H,5-9H2,1H3,(H,17,20)
• InChIKey: VWUMVPLYELBWEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.365498
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29533792
• LogD (pH = 7.4): 0.93898267
• Log P: 0.96096617
• 摩尔折射率: 85.8894 cm^3
• 极化性: 31.776468 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: 0.96
• LOG S: -3.37
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4