methyl[1-(pyridin-3-yl)ethyl](quinolin-2-ylmethyl)amine

• ChemBase编号: 724430
• 分子式: C18H19N3
• 平均质量: 277.36356
• 单一同位素质量: 277.15789762
• SMILES: n1c2c(ccc1CN(C(c1cnccc1)C)C)cccc2
• Canonical SMILES: CC(N(Cc1ccc2c(n1)cccc2)C)c1cccnc1
• InChI: InChI=1S/C18H19N3/c1-14(16-7-5-11-19-12-16)21(2)13-17-10-9-15-6-3-4-8-18(15)20-17/h3-12,14H,13H2,1-2H3
• InChIKey: NIABMQCJDKJBPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(pyridin-3-yl)ethyl](quinolin-2-ylmethyl)amine
• IUPAC传统名: methyl[1-(pyridin-3-yl)ethyl](quinolin-2-ylmethyl)amine
• 别名: N-methyl-1-pyridin-3-yl-N-(quinolin-2-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3110787
• LogD (pH = 7.4): 2.8378866
• Log P: 3.0771449
• 摩尔折射率: 84.8743 cm^3
• 极化性: 34.646427 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: 2.44
• LOG S: -1.0
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4