methyl[(6-methylquinolin-5-yl)methyl](pyrazin-2-ylmethyl)amine

• ChemBase编号: 610034
• 分子式: C17H18N4
• 平均质量: 278.35162
• 单一同位素质量: 278.1531466
• SMILES: c1(c2c(nccc2)ccc1C)CN(Cc1nccnc1)C
• Canonical SMILES: CN(Cc1c(C)ccc2c1cccn2)Cc1nccnc1
• InChI: InChI=1S/C17H18N4/c1-13-5-6-17-15(4-3-7-20-17)16(13)12-21(2)11-14-10-18-8-9-19-14/h3-10H,11-12H2,1-2H3
• InChIKey: CZSXZZIIVVOLTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(6-methylquinolin-5-yl)methyl](pyrazin-2-ylmethyl)amine
• IUPAC传统名: methyl[(6-methylquinolin-5-yl)methyl](pyrazin-2-ylmethyl)amine
• 别名: N-methyl-1-(6-methylquinolin-5-yl)-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): 0.24455437
• LogD (pH = 7.4): 1.7408135
• Log P: 1.9563187
• 摩尔折射率: 83.3398 cm^3
• 极化性: 33.61981 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: 1.68
• LOG S: -1.66
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4