6-oxo-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 353854
• 分子式: C18H13F3N4O3
• 平均质量: 390.3160296
• 单一同位素质量: 390.09397496
• SMILES: c1(c(=O)[nH]cnc1)C(=O)NCc1c(Oc2cc(C(F)(F)F)ccc2)nccc1
• Canonical SMILES: O=C(c1cnc[nH]c1=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H13F3N4O3/c19-18(20,21)12-4-1-5-13(7-12)28-17-11(3-2-6-23-17)8-24-15(26)14-9-22-10-25-16(14)27/h1-7,9-10H,8H2,(H,24,26)(H,22,25,27)
• InChIKey: QCSSXFDONIDLGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: 4-oxo-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-3H-pyrimidine-5-carboxamide
• 别名: 6-oxo-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.15338
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9254361
• LogD (pH = 7.4): 1.9188637
• Log P: 1.9255878
• 摩尔折射率: 92.6361 cm^3
• 极化性: 34.198566 Å^3
• 极化表面积: 92.68 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: 2
• Log P: -0.45
• LOG S: -2.97
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 5