2-cyclopropyl-4-hydroxy-N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 584728
• 分子式: C15H14F3N3O3
• 平均质量: 341.2851696
• 单一同位素质量: 341.09872598
• SMILES: c1(c(cc(o1)C)CNC(=O)c1c(nc(nc1)C1CC1)O)C(F)(F)F
• Canonical SMILES: Cc1oc(c(c1)CNC(=O)c1cnc(nc1O)C1CC1)C(F)(F)F
• InChI: InChI=1S/C15H14F3N3O3/c1-7-4-9(11(24-7)15(16,17)18)5-20-13(22)10-6-19-12(8-2-3-8)21-14(10)23/h4,6,8H,2-3,5H2,1H3,(H,20,22)(H,19,21,23)
• InChIKey: GWNAMYLDOITLQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-hydroxy-N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-4-hydroxy-N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-4-hydroxy-N-{[5-methyl-2-(trifluoromethyl)-3-furyl]methyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.8888855
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.096386
• LogD (pH = 7.4): 3.096253
• Log P: 3.0963898
• 摩尔折射率: 79.1423 cm^3
• 极化性: 28.171331 Å^3
• 极化表面积: 88.25 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: 2
• Log P: 2.47
• LOG S: -3.8
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 5