2-cyclopropyl-6-oxo-N-{[3-(trifluoromethoxy)phenyl]methyl}-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 760422
• 分子式: C16H14F3N3O3
• 平均质量: 353.2958696
• 单一同位素质量: 353.09872598
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)NCc1cc(OC(F)(F)F)ccc1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C1CC1)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C16H14F3N3O3/c17-16(18,19)25-11-3-1-2-9(6-11)7-21-14(23)12-8-20-13(10-4-5-10)22-15(12)24/h1-3,6,8,10H,4-5,7H2,(H,21,23)(H,20,22,24)
• InChIKey: FQWXNXCSIDNTRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-6-oxo-N-{[3-(trifluoromethoxy)phenyl]methyl}-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-4-oxo-N-{[3-(trifluoromethoxy)phenyl]methyl}-3H-pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-6-oxo-N-[3-(trifluoromethoxy)benzyl]-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.947877
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4301355
• LogD (pH = 7.4): 2.419545
• Log P: 2.4302735
• 摩尔折射率: 77.225 cm^3
• 极化性: 30.31359 Å^3
• 极化表面积: 79.79 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: 2
• Log P: 1.32
• LOG S: -2.9
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 6