(prop-2-en-1-yl)(pyridin-2-ylmethyl)(quinolin-4-ylmethyl)amine

• ChemBase编号: 830160
• 分子式: C19H19N3
• 平均质量: 289.37426
• 单一同位素质量: 289.15789762
• SMILES: c1(c2c(ncc1)cccc2)CN(Cc1ncccc1)CC=C
• Canonical SMILES: C=CCN(Cc1ccnc2c1cccc2)Cc1ccccn1
• InChI: InChI=1S/C19H19N3/c1-2-13-22(15-17-7-5-6-11-20-17)14-16-10-12-21-19-9-4-3-8-18(16)19/h2-12H,1,13-15H2
• InChIKey: KBULUFAYIDEYLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (prop-2-en-1-yl)(pyridin-2-ylmethyl)(quinolin-4-ylmethyl)amine
• IUPAC传统名: prop-2-en-1-yl(pyridin-2-ylmethyl)(quinolin-4-ylmethyl)amine
• 别名: N-(pyridin-2-ylmethyl)-N-(quinolin-4-ylmethyl)prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7296202
• LogD (pH = 7.4): 3.1951354
• Log P: 3.3918197
• 摩尔折射率: 89.6182 cm^3
• 极化性: 36.266083 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -1.49
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 6