4,4,4-trifluoro-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}butanamide

• ChemBase编号: 704087
• 分子式: C16H17F3N4O
• 平均质量: 338.3275896
• 单一同位素质量: 338.13544584
• SMILES: n1c(ncc(c1C)C(NC(=O)CCC(F)(F)F)C)c1ccncc1
• Canonical SMILES: O=C(NC(c1cnc(nc1C)c1ccncc1)C)CCC(F)(F)F
• InChI: InChI=1S/C16H17F3N4O/c1-10(22-14(24)3-6-16(17,18)19)13-9-21-15(23-11(13)2)12-4-7-20-8-5-12/h4-5,7-10H,3,6H2,1-2H3,(H,22,24)
• InChIKey: DSQDXOGKWWDWTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}butanamide
• IUPAC传统名: 4,4,4-trifluoro-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}butanamide
• 别名: 4,4,4-trifluoro-N-{1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}butanamide

理论计算性质

JChem

• Acid pKa: 12.563386
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9476361
• LogD (pH = 7.4): 1.950325
• Log P: 1.9503622
• 摩尔折射率: 92.9152 cm^3
• 极化性: 31.190123 Å^3
• 极化表面积: 67.77 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: 0.43
• LOG S: -4.46
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5