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

• ChemBase编号: 725451
• 分子式: C19H17N5S
• 平均质量: 347.43678
• 单一同位素质量: 347.12046657
• SMILES: c1(n(Cc2nc(sc2)C)ccn1)c1cnc(nc1)c1c(C)cccc1
• Canonical SMILES: Cc1scc(n1)Cn1ccnc1c1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C19H17N5S/c1-13-5-3-4-6-17(13)18-21-9-15(10-22-18)19-20-7-8-24(19)11-16-12-25-14(2)23-16/h3-10,12H,11H2,1-2H3
• InChIKey: CMJUMRGPPKAZPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-imidazol-2-yl}-2-(2-methylphenyl)pyrimidine
• IUPAC传统名: 5-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazol-2-yl}-2-(2-methylphenyl)pyrimidine
• 别名: 2-(2-methylphenyl)-5-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-imidazol-2-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3331556
• LogD (pH = 7.4): 3.6978896
• Log P: 3.7060027
• 摩尔折射率: 119.8672 cm^3
• 极化性: 38.551937 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.06
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4