[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl](methyl)(pyrazin-2-ylmethyl)amine

• ChemBase编号: 319293
• 分子式: C14H20ClN5
• 平均质量: 293.7951
• 单一同位素质量: 293.14072335
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN(Cc1nccnc1)C
• Canonical SMILES: CN(Cc1cnccn1)Cc1nc([nH]c1Cl)CCCC
• InChI: InChI=1S/C14H20ClN5/c1-3-4-5-13-18-12(14(15)19-13)10-20(2)9-11-8-16-6-7-17-11/h6-8H,3-5,9-10H2,1-2H3,(H,18,19)
• InChIKey: YTAJUJWRRLHISO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-butyl-5-chloro-1H-imidazol-4-yl)methyl](methyl)(pyrazin-2-ylmethyl)amine
• IUPAC传统名: [(2-butyl-5-chloro-1H-imidazol-4-yl)methyl](methyl)(pyrazin-2-ylmethyl)amine
• 别名: 1-(2-butyl-5-chloro-1H-imidazol-4-yl)-N-methyl-N-(pyrazin-2-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 10.3181305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0060959
• LogD (pH = 7.4): 1.2747384
• Log P: 1.2800379
• 摩尔折射率: 79.8854 cm^3
• 极化性: 31.183456 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -1.81
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7