N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 687079
• 分子式: C17H13F3N6O
• 平均质量: 374.3199296
• 单一同位素质量: 374.11029373
• SMILES: C(c1nc(nc(c1)C)CNC(=O)c1cnc(nc1)c1cnccc1)(F)(F)F
• Canonical SMILES: Cc1nc(CNC(=O)c2cnc(nc2)c2cccnc2)nc(c1)C(F)(F)F
• InChI: InChI=1S/C17H13F3N6O/c1-10-5-13(17(18,19)20)26-14(25-10)9-24-16(27)12-7-22-15(23-8-12)11-3-2-4-21-6-11/h2-8H,9H2,1H3,(H,24,27)
• InChIKey: QIGBTMBLMSQKOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.799172
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9060856
• LogD (pH = 7.4): 1.914305
• Log P: 1.9144126
• 摩尔折射率: 100.9324 cm^3
• 极化性: 33.328583 Å^3
• 极化表面积: 93.55 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: 6
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.94
• 极化表面积: 93.55 Å^2
• 可自由旋转的化学键: 5