{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}(methyl)(pyrazin-2-ylmethyl)amine

• ChemBase编号: 389993
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN(Cc1nccnc1)C
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN(Cc1cnccn1)C
• InChI: InChI=1S/C17H19N5O/c1-21(12-14-11-18-7-8-19-14)13-17-20-9-10-22(17)15-3-5-16(23-2)6-4-15/h3-11H,12-13H2,1-2H3
• InChIKey: AROTZFGKIWVNRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}(methyl)(pyrazin-2-ylmethyl)amine
• IUPAC传统名: {[1-(4-methoxyphenyl)imidazol-2-yl]methyl}(methyl)(pyrazin-2-ylmethyl)amine
• 别名: 1-[1-(4-methoxyphenyl)-1H-imidazol-2-yl]-N-methyl-N-(pyrazin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5501513
• LogD (pH = 7.4): 0.9544702
• Log P: 0.9639024
• 摩尔折射率: 98.1159 cm^3
• 极化性: 34.779915 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.72
• LOG S: -1.92
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6