2-(4-chlorophenyl)-5-[1-(pyrimidin-4-ylmethyl)-1H-imidazol-2-yl]pyrimidine

• ChemBase编号: 611249
• 分子式: C18H13ClN6
• 平均质量: 348.78902
• 单一同位素质量: 348.08902213
• SMILES: c1(n(ccn1)Cc1ncncc1)c1cnc(nc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1ncc(cn1)c1nccn1Cc1ccncn1
• InChI: InChI=1S/C18H13ClN6/c19-15-3-1-13(2-4-15)17-22-9-14(10-23-17)18-21-7-8-25(18)11-16-5-6-20-12-24-16/h1-10,12H,11H2
• InChIKey: JTKHLSDMGBQLPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-5-[1-(pyrimidin-4-ylmethyl)-1H-imidazol-2-yl]pyrimidine
• IUPAC传统名: 2-(4-chlorophenyl)-5-[1-(pyrimidin-4-ylmethyl)imidazol-2-yl]pyrimidine
• 别名: 2-(4-chlorophenyl)-5-[1-(pyrimidin-4-ylmethyl)-1H-imidazol-2-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5923085
• LogD (pH = 7.4): 2.9563692
• Log P: 2.964478
• 摩尔折射率: 116.646 cm^3
• 极化性: 37.330776 Å^3
• 极化表面积: 69.38 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: 5
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.1
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 4