4-methyl-2-(pyridin-3-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 630136
• 分子式: C18H14F3N5O
• 平均质量: 373.3318696
• 单一同位素质量: 373.11504475
• SMILES: C(=O)(c1c(nc(nc1)c1cnccc1)C)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: Cc1nc(ncc1C(=O)NC(C(F)(F)F)c1cccnc1)c1cccnc1
• InChI: InChI=1S/C18H14F3N5O/c1-11-14(10-24-16(25-11)13-5-3-7-23-9-13)17(27)26-15(18(19,20)21)12-4-2-6-22-8-12/h2-10,15H,1H3,(H,26,27)
• InChIKey: XTYMPYJKQQXUJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(pyridin-3-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-methyl-2-(pyridin-3-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 4-methyl-2-pyridin-3-yl-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.380324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8084403
• LogD (pH = 7.4): 1.877326
• Log P: 1.8782772
• 摩尔折射率: 102.1191 cm^3
• 极化性: 34.158096 Å^3
• 极化表面积: 80.66 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: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.51
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 5