2-cyclopropyl-N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 733903
• 分子式: C17H16F3N3O2
• 平均质量: 351.3230496
• 单一同位素质量: 351.11946143
• SMILES: C(c1ccc(cc1)C(CNC(=O)c1cnc(nc1)C1CC1)O)(F)(F)F
• Canonical SMILES: OC(c1ccc(cc1)C(F)(F)F)CNC(=O)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C17H16F3N3O2/c18-17(19,20)13-5-3-10(4-6-13)14(24)9-23-16(25)12-7-21-15(22-8-12)11-1-2-11/h3-8,11,14,24H,1-2,9H2,(H,23,25)
• InChIKey: IDLXCRWNYSZPDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.0831
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2561026
• LogD (pH = 7.4): 2.2561085
• Log P: 2.2561095
• 摩尔折射率: 85.2698 cm^3
• 极化性: 31.168114 Å^3
• 极化表面积: 75.11 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: 1.24
• LOG S: -2.82
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 6