N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 362596
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: c1(n(c(cn1)CNC(=O)C(N1CCOCC1)c1cnccc1)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)C(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C17H23N5O2S/c1-21-14(12-20-17(21)25-2)11-19-16(23)15(13-4-3-5-18-10-13)22-6-8-24-9-7-22/h3-5,10,12,15H,6-9,11H2,1-2H3,(H,19,23)
• InChIKey: QNUMGFXIEFWVKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-2-(4-morpholinyl)-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.272456
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.46576494
• LogD (pH = 7.4): 0.6447271
• Log P: 0.64729017
• 摩尔折射率: 98.6409 cm^3
• 极化性: 38.102512 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.35
• LOG S: -1.55
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6