[(3,5-dichloropyridin-4-yl)methyl](methyl)(pyrazin-2-ylmethyl)amine

• ChemBase编号: 634097
• 分子式: C12H12Cl2N4
• 平均质量: 283.15648
• 单一同位素质量: 282.04390176
• SMILES: c1(CN(Cc2nccnc2)C)c(Cl)cncc1Cl
• Canonical SMILES: CN(Cc1c(Cl)cncc1Cl)Cc1nccnc1
• InChI: InChI=1S/C12H12Cl2N4/c1-18(7-9-4-15-2-3-17-9)8-10-11(13)5-16-6-12(10)14/h2-6H,7-8H2,1H3
• InChIKey: XREBFBUDNVCJFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dichloropyridin-4-yl)methyl](methyl)(pyrazin-2-ylmethyl)amine
• IUPAC传统名: [(3,5-dichloropyridin-4-yl)methyl](methyl)(pyrazin-2-ylmethyl)amine
• 别名: 1-(3,5-dichloropyridin-4-yl)-N-methyl-N-(pyrazin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.225379
• LogD (pH = 7.4): 1.274989
• Log P: 1.2756597
• 摩尔折射率: 71.83 cm^3
• 极化性: 28.083456 Å^3
• 极化表面积: 41.91 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: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -1.59
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4