2-ethyl-5-{1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-4-phenyl-1H-imidazol-5-yl}pyrimidine

• ChemBase编号: 548820
• 分子式: C22H23N5S
• 平均质量: 389.51652
• 单一同位素质量: 389.16741676
• SMILES: n1c(c(n(c1)CCCc1nc(cs1)C)c1cnc(nc1)CC)c1ccccc1
• Canonical SMILES: CCc1ncc(cn1)c1n(CCCc2scc(n2)C)cnc1c1ccccc1
• InChI: InChI=1S/C22H23N5S/c1-3-19-23-12-18(13-24-19)22-21(17-8-5-4-6-9-17)25-15-27(22)11-7-10-20-26-16(2)14-28-20/h4-6,8-9,12-15H,3,7,10-11H2,1-2H3
• InChIKey: PMWLXHNUUAFKEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-{1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-4-phenyl-1H-imidazol-5-yl}pyrimidine
• IUPAC传统名: 2-ethyl-5-{3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-5-phenylimidazol-4-yl}pyrimidine
• 别名: 2-ethyl-5-{1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-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): 3.8206131
• LogD (pH = 7.4): 3.9700274
• Log P: 3.9723494
• 摩尔折射率: 112.7969 cm^3
• 极化性: 45.385464 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.06
• LOG S: -6.36
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 7