N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)pyrimidin-2-amine

• ChemBase编号: 512589
• 分子式: C17H13F3N4O
• 平均质量: 346.3065296
• 单一同位素质量: 346.10414572
• SMILES: C(c1cc(Oc2c(CNc3ncccn3)cccn2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)Oc1ncccc1CNc1ncccn1)(F)F
• InChI: InChI=1S/C17H13F3N4O/c18-17(19,20)13-5-1-6-14(10-13)25-15-12(4-2-7-21-15)11-24-16-22-8-3-9-23-16/h1-10H,11H2,(H,22,23,24)
• InChIKey: ZHOGEPRFQPBQRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)pyrimidin-2-amine
• IUPAC传统名: N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)pyrimidin-2-amine
• 别名: N-({2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl}methyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.498028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6774895
• LogD (pH = 7.4): 3.6806529
• Log P: 3.6806934
• 摩尔折射率: 87.8458 cm^3
• 极化性: 31.618584 Å^3
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.43
• LOG S: -5.61
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 5