2-cyclopropyl-6-oxo-N-(propan-2-yl)-N-(2,2,2-trifluoroethyl)-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 397863
• 分子式: C13H16F3N3O2
• 平均质量: 303.2802496
• 单一同位素质量: 303.11946143
• SMILES: c1(C(=O)N(CC(F)(F)F)C(C)C)c(=O)[nH]c(nc1)C1CC1
• Canonical SMILES: CC(N(C(=O)c1cnc([nH]c1=O)C1CC1)CC(F)(F)F)C
• InChI: InChI=1S/C13H16F3N3O2/c1-7(2)19(6-13(14,15)16)12(21)9-5-17-10(8-3-4-8)18-11(9)20/h5,7-8H,3-4,6H2,1-2H3,(H,17,18,20)
• InChIKey: ACQKRPWWYYXYAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-6-oxo-N-(propan-2-yl)-N-(2,2,2-trifluoroethyl)-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-isopropyl-4-oxo-N-(2,2,2-trifluoroethyl)-3H-pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-isopropyl-6-oxo-N-(2,2,2-trifluoroethyl)-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.197012
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2260716
• LogD (pH = 7.4): 1.1703746
• Log P: 1.2268441
• 摩尔折射率: 69.0563 cm^3
• 极化性: 25.603148 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.0
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5