4,6-dimethyl-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]quinolin-2-amine

• ChemBase编号: 613578
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1c2c(c(cc1NCC(N1CCOCC1)c1cnccc1)C)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)cc(n2)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C22H26N4O/c1-16-5-6-20-19(12-16)17(2)13-22(25-20)24-15-21(18-4-3-7-23-14-18)26-8-10-27-11-9-26/h3-7,12-14,21H,8-11,15H2,1-2H3,(H,24,25)
• InChIKey: LQDKDVWNZYVTMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]quinolin-2-amine
• IUPAC传统名: 4,6-dimethyl-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]quinolin-2-amine
• 别名: 4,6-dimethyl-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)quinolin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0134602
• LogD (pH = 7.4): 3.5317748
• Log P: 3.5916908
• 摩尔折射率: 109.7885 cm^3
• 极化性: 42.876617 Å^3
• 极化表面积: 50.28 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: 4
• 质子供体: 1
• Log P: 3.67
• LOG S: -2.67
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5