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

• ChemBase编号: 731755
• 分子式: C21H25N5S
• 平均质量: 379.5217
• 单一同位素质量: 379.18306683
• SMILES: n1c(csc1C)CN1CCN(Cc2cnc(nc2)c2c(C)cccc2)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)Cc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C21H25N5S/c1-16-5-3-4-6-20(16)21-22-11-18(12-23-21)13-25-7-9-26(10-8-25)14-19-15-27-17(2)24-19/h3-6,11-12,15H,7-10,13-14H2,1-2H3
• InChIKey: NGWRLUDOUNDXIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7516761
• LogD (pH = 7.4): 3.166302
• Log P: 3.3343222
• 摩尔折射率: 121.5069 cm^3
• 极化性: 43.082546 Å^3
• 极化表面积: 45.15 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: 0
• Log P: 1.89
• LOG S: -2.57
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5