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

• ChemBase编号: 788285
• 分子式: C17H13F3N4O3
• 平均质量: 378.3053296
• 单一同位素质量: 378.09397496
• SMILES: c1(c(cc(o1)C)CNC(=O)c1c(nc(nc1)c1ncccc1)O)C(F)(F)F
• Canonical SMILES: Cc1oc(c(c1)CNC(=O)c1cnc(nc1O)c1ccccn1)C(F)(F)F
• InChI: InChI=1S/C17H13F3N4O3/c1-9-6-10(13(27-9)17(18,19)20)7-23-15(25)11-8-22-14(24-16(11)26)12-4-2-3-5-21-12/h2-6,8H,7H2,1H3,(H,23,25)(H,22,24,26)
• InChIKey: GRJPBXGCAHQRMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-{[5-methyl-2-(trifluoromethyl)-3-furyl]methyl}-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.613994
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3778424
• LogD (pH = 7.4): 3.3776205
• Log P: 3.3778782
• 摩尔折射率: 100.0009 cm^3
• 极化性: 32.6966 Å^3
• 极化表面积: 101.14 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: 2
• Log P: 2.9
• LOG S: -4.43
• 极化表面积: 101.14 Å^2
• 可自由旋转的化学键: 5