methyl[(6-methylpyridin-2-yl)methyl](quinolin-3-ylmethyl)amine

• ChemBase编号: 609533
• 分子式: C18H19N3
• 平均质量: 277.36356
• 单一同位素质量: 277.15789762
• SMILES: n1c2c(cc(c1)CN(Cc1nc(ccc1)C)C)cccc2
• Canonical SMILES: CN(Cc1cnc2c(c1)cccc2)Cc1cccc(n1)C
• InChI: InChI=1S/C18H19N3/c1-14-6-5-8-17(20-14)13-21(2)12-15-10-16-7-3-4-9-18(16)19-11-15/h3-11H,12-13H2,1-2H3
• InChIKey: QHVHJULJKGQCOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(6-methylpyridin-2-yl)methyl](quinolin-3-ylmethyl)amine
• IUPAC传统名: methyl[(6-methylpyridin-2-yl)methyl](quinolin-3-ylmethyl)amine
• 别名: N-methyl-1-(6-methylpyridin-2-yl)-N-(quinolin-3-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2945077
• LogD (pH = 7.4): 2.6498067
• Log P: 2.79194
• 摩尔折射率: 85.047 cm^3
• 极化性: 34.565533 Å^3
• 极化表面积: 29.02 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: 3
• 质子供体: 0
• Log P: 2.68
• LOG S: -1.2
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4