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

• ChemBase编号: 830652
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c1(n(ccn1)C)CN1CCN(Cc2cnc(nc2)c2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C21H26N6/c1-17-4-3-5-19(12-17)21-23-13-18(14-24-21)15-26-8-10-27(11-9-26)16-20-22-6-7-25(20)2/h3-7,12-14H,8-11,15-16H2,1-2H3
• InChIKey: RPIHFBMHAUJKFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5751187
• LogD (pH = 7.4): 2.4210694
• Log P: 2.6290793
• 摩尔折射率: 119.5585 cm^3
• 极化性: 42.14022 Å^3
• 极化表面积: 50.08 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: 1.61
• LOG S: -2.21
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5