5,6-dimethyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-(trifluoromethyl)pyrimidin-4-amine

• ChemBase编号: 316178
• 分子式: C19H18F3N5O
• 平均质量: 389.3743296
• 单一同位素质量: 389.14634488
• SMILES: c1(nc(c(c(n1)C)C)NCc1c(Oc2cnc(cc2)C)nccc1)C(F)(F)F
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNc1nc(nc(c1C)C)C(F)(F)F
• InChI: InChI=1S/C19H18F3N5O/c1-11-6-7-15(10-24-11)28-17-14(5-4-8-23-17)9-25-16-12(2)13(3)26-18(27-16)19(20,21)22/h4-8,10H,9H2,1-3H3,(H,25,26,27)
• InChIKey: OCXWCLYLILLHKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-(trifluoromethyl)pyrimidin-4-amine
• IUPAC传统名: 5,6-dimethyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-(trifluoromethyl)pyrimidin-4-amine
• 别名: 5,6-dimethyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-(trifluoromethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.756344
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.905745
• LogD (pH = 7.4): 4.0417914
• Log P: 4.0438557
• 摩尔折射率: 99.9415 cm^3
• 极化性: 36.034946 Å^3
• 极化表面积: 72.82 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: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.84
• 极化表面积: 72.82 Å^2
• 可自由旋转的化学键: 5