5-[2-methyl-6-(trifluoromethyl)quinolin-4-yl]pyridin-3-amine

• ChemBase编号: 428815
• 分子式: C16H12F3N3
• 平均质量: 303.2817896
• 单一同位素质量: 303.09833206
• SMILES: c12c(c3cc(N)cnc3)cc(nc1ccc(C(F)(F)F)c2)C
• Canonical SMILES: Nc1cncc(c1)c1cc(C)nc2c1cc(cc2)C(F)(F)F
• InChI: InChI=1S/C16H12F3N3/c1-9-4-13(10-5-12(20)8-21-7-10)14-6-11(16(17,18)19)2-3-15(14)22-9/h2-8H,20H2,1H3
• InChIKey: RBSXBZQQTCWCMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-methyl-6-(trifluoromethyl)quinolin-4-yl]pyridin-3-amine
• IUPAC传统名: 5-[2-methyl-6-(trifluoromethyl)quinolin-4-yl]pyridin-3-amine
• 别名: 5-[2-methyl-6-(trifluoromethyl)quinolin-4-yl]pyridin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.500785
• LogD (pH = 7.4): 2.7369647
• Log P: 2.740746
• 摩尔折射率: 78.2242 cm^3
• 极化性: 30.790295 Å^3
• 极化表面积: 51.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.69
• 极化表面积: 51.8 Å^2
• 可自由旋转的化学键: 2