2,6-dimethyl-4-(1-{2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}-1H-imidazol-2-yl)phenol

• ChemBase编号: 599714
• 分子式: C20H19N5OS
• 平均质量: 377.46276
• 单一同位素质量: 377.13103125
• SMILES: c1(c2cc(c(c(c2)C)O)C)n(ccn1)CCc1nc(sc1)c1nccnc1
• Canonical SMILES: Oc1c(C)cc(cc1C)c1nccn1CCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C20H19N5OS/c1-13-9-15(10-14(2)18(13)26)19-23-6-8-25(19)7-3-16-12-27-20(24-16)17-11-21-4-5-22-17/h4-6,8-12,26H,3,7H2,1-2H3
• InChIKey: FYMVLZMSZXMDJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-(1-{2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}-1H-imidazol-2-yl)phenol
• IUPAC传统名: 2,6-dimethyl-4-(1-{2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}imidazol-2-yl)phenol
• 别名: 2,6-dimethyl-4-{1-[2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)ethyl]-1H-imidazol-2-yl}phenol

理论计算性质

JChem

• Acid pKa: 10.360396
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.872907
• LogD (pH = 7.4): 3.478246
• Log P: 3.5035257
• 摩尔折射率: 125.4884 cm^3
• 极化性: 40.92838 Å^3
• 极化表面积: 76.72 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: 5
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.45
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 5