4-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)quinolin-2-amine

• ChemBase编号: 838012
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: n1c(cc(c2c1cccc2)C)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNc1cc(C)c2c(n1)cccc2
• InChI: InChI=1S/C22H20N4O/c1-15-12-21(26-20-8-4-3-7-19(15)20)25-13-17-6-5-11-23-22(17)27-18-10-9-16(2)24-14-18/h3-12,14H,13H2,1-2H3,(H,25,26)
• InChIKey: BWDKMJNNVNTTPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)quinolin-2-amine
• IUPAC传统名: 4-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)quinolin-2-amine
• 别名: 4-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)quinolin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9114294
• LogD (pH = 7.4): 4.137773
• Log P: 4.2268004
• 摩尔折射率: 106.9724 cm^3
• 极化性: 41.61438 Å^3
• 极化表面积: 59.93 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: 3.17
• LOG S: -4.51
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 5