methyl[(6-methylpyridin-2-yl)methyl][1-(pyrazin-2-yl)propan-2-yl]amine

• ChemBase编号: 789100
• 分子式: C15H20N4
• 平均质量: 256.3461
• 单一同位素质量: 256.16879666
• SMILES: n1c(CN(C(Cc2nccnc2)C)C)cccc1C
• Canonical SMILES: Cc1cccc(n1)CN(C(Cc1nccnc1)C)C
• InChI: InChI=1S/C15H20N4/c1-12-5-4-6-14(18-12)11-19(3)13(2)9-15-10-16-7-8-17-15/h4-8,10,13H,9,11H2,1-3H3
• InChIKey: RTSZFGGEWUKVAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(6-methylpyridin-2-yl)methyl][1-(pyrazin-2-yl)propan-2-yl]amine
• IUPAC传统名: methyl[(6-methylpyridin-2-yl)methyl][1-(pyrazin-2-yl)propan-2-yl]amine
• 别名: N-methyl-N-[(6-methylpyridin-2-yl)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): -1.2492625
• LogD (pH = 7.4): 0.45623076
• Log P: 0.93400013
• 摩尔折射率: 75.4079 cm^3
• 极化性: 29.659788 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: 0.9
• LOG S: 0.47
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5