methyl[2-(pyridin-4-yl)ethyl](quinolin-5-ylmethyl)amine

• ChemBase编号: 854716
• 分子式: C18H19N3
• 平均质量: 277.36356
• 单一同位素质量: 277.15789762
• SMILES: c1(c2c(nccc2)ccc1)CN(CCc1ccncc1)C
• Canonical SMILES: CN(Cc1cccc2c1cccn2)CCc1ccncc1
• InChI: InChI=1S/C18H19N3/c1-21(13-9-15-7-11-19-12-8-15)14-16-4-2-6-18-17(16)5-3-10-20-18/h2-8,10-12H,9,13-14H2,1H3
• InChIKey: JNFRFCWHHUBNFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(pyridin-4-yl)ethyl](quinolin-5-ylmethyl)amine
• IUPAC传统名: methyl[2-(pyridin-4-yl)ethyl](quinolin-5-ylmethyl)amine
• 别名: N-methyl-2-pyridin-4-yl-N-(quinolin-5-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7306964
• LogD (pH = 7.4): 0.6054206
• Log P: 2.8677592
• 摩尔折射率: 85.7327 cm^3
• 极化性: 34.56631 Å^3
• 极化表面积: 29.02 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: 3
• 质子供体: 0
• Log P: 2.46
• LOG S: -1.02
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 5