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

• ChemBase编号: 331893
• 分子式: C21H25N5S
• 平均质量: 379.5217
• 单一同位素质量: 379.18306683
• SMILES: n1(c(c(nc1)c1ccccc1)c1cnc(nc1)SCC)CC1CN(CC1)C
• Canonical SMILES: CCSc1ncc(cn1)c1n(cnc1c1ccccc1)CC1CCN(C1)C
• InChI: InChI=1S/C21H25N5S/c1-3-27-21-22-11-18(12-23-21)20-19(17-7-5-4-6-8-17)24-15-26(20)14-16-9-10-25(2)13-16/h4-8,11-12,15-16H,3,9-10,13-14H2,1-2H3
• InChIKey: RMESBAULQLIRMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.12519158
• LogD (pH = 7.4): 1.0496787
• Log P: 3.3996718
• 摩尔折射率: 113.4237 cm^3
• 极化性: 45.871937 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 2.89
• LOG S: -3.43
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6