3-{5-[2-(ethylsulfanyl)pyrimidin-5-yl]-4-phenyl-1H-imidazol-1-yl}-1-methylpyrrolidin-2-one

• ChemBase编号: 776043
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: n1(c(c(nc1)c1ccccc1)c1cnc(nc1)SCC)C1C(=O)N(CC1)C
• Canonical SMILES: CCSc1ncc(cn1)c1c(ncn1C1CCN(C1=O)C)c1ccccc1
• InChI: InChI=1S/C20H21N5OS/c1-3-27-20-21-11-15(12-22-20)18-17(14-7-5-4-6-8-14)23-13-25(18)16-9-10-24(2)19(16)26/h4-8,11-13,16H,3,9-10H2,1-2H3
• InChIKey: YJISJUXEJOYTCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(ethylsulfanyl)pyrimidin-5-yl]-4-phenyl-1H-imidazol-1-yl}-1-methylpyrrolidin-2-one
• IUPAC传统名: 3-{5-[2-(ethylsulfanyl)pyrimidin-5-yl]-4-phenylimidazol-1-yl}-1-methylpyrrolidin-2-one
• 别名: 3-{5-[2-(ethylthio)pyrimidin-5-yl]-4-phenyl-1H-imidazol-1-yl}-1-methylpyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4170475
• LogD (pH = 7.4): 2.5323224
• Log P: 2.5340607
• 摩尔折射率: 108.1963 cm^3
• 极化性: 43.72832 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 2.27
• LOG S: -3.9
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5