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

• ChemBase编号: 351444
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(n(c(cn1)CNC(=O)C(N1CCCC1)c1cnccc1)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)C(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C17H23N5OS/c1-21-14(12-20-17(21)24-2)11-19-16(23)15(22-8-3-4-9-22)13-6-5-7-18-10-13/h5-7,10,12,15H,3-4,8-9,11H2,1-2H3,(H,19,23)
• InChIKey: FVNGCBWPELQEDT-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-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.350525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3987412
• LogD (pH = 7.4): 1.0916079
• Log P: 1.2715881
• 摩尔折射率: 97.1074 cm^3
• 极化性: 37.396713 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 0.51
• LOG S: -0.86
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6