[(3,5-dichloropyridin-4-yl)methyl](methyl)[1-(pyrazin-2-yl)propan-2-yl]amine

• ChemBase编号: 382257
• 分子式: C14H16Cl2N4
• 平均质量: 311.20964
• 单一同位素质量: 310.07520189
• SMILES: c1(CN(C(Cc2nccnc2)C)C)c(Cl)cncc1Cl
• Canonical SMILES: CN(C(Cc1cnccn1)C)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C14H16Cl2N4/c1-10(5-11-6-17-3-4-19-11)20(2)9-12-13(15)7-18-8-14(12)16/h3-4,6-8,10H,5,9H2,1-2H3
• InChIKey: GHEYWWLNYGIORK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.71379226
• LogD (pH = 7.4): 1.8518425
• Log P: 1.9292474
• 摩尔折射率: 80.9482 cm^3
• 极化性: 31.679913 Å^3
• 极化表面积: 41.91 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: 4
• 质子供体: 0
• Log P: 2.14
• LOG S: -2.29
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5