N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase编号: 781499
• 分子式: C18H15F3N4O
• 平均质量: 360.3331096
• 单一同位素质量: 360.11979578
• SMILES: C(c1nc(ncc1)NCc1c(Oc2c(C)cccc2)nccc1)(F)(F)F
• Canonical SMILES: Cc1ccccc1Oc1ncccc1CNc1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C18H15F3N4O/c1-12-5-2-3-7-14(12)26-16-13(6-4-9-22-16)11-24-17-23-10-8-15(25-17)18(19,20)21/h2-10H,11H2,1H3,(H,23,24,25)
• InChIKey: ZOODBEORHNOYRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC传统名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-4-(trifluoromethyl)pyrimidin-2-amine
• 别名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-4-(trifluoromethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.157254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.579198
• LogD (pH = 7.4): 4.5799556
• Log P: 4.579965
• 摩尔折射率: 92.515 cm^3
• 极化性: 33.37284 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: 3.2
• LOG S: -4.56
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 5