2,6-dimethyl-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}quinoline-4-carboxamide

• ChemBase编号: 603870
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(c2c(nc(c1)C)ccc(c2)C)C(=O)NCc1c(N2CCOCC2)nccc1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C22H24N4O2/c1-15-5-6-20-18(12-15)19(13-16(2)25-20)22(27)24-14-17-4-3-7-23-21(17)26-8-10-28-11-9-26/h3-7,12-13H,8-11,14H2,1-2H3,(H,24,27)
• InChIKey: SQPYOMBVCUOCFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}quinoline-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}quinoline-4-carboxamide
• 别名: 2,6-dimethyl-N-[(2-morpholin-4-ylpyridin-3-yl)methyl]quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.143532
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1696408
• LogD (pH = 7.4): 2.8187566
• Log P: 2.84081
• 摩尔折射率: 109.8594 cm^3
• 极化性: 42.311424 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.81
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4