2-(methylamino)-N-{1-[2-(trifluoromethyl)phenyl]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 620356
• 分子式: C15H15F3N4O
• 平均质量: 324.3010096
• 单一同位素质量: 324.11979578
• SMILES: C(c1c(C(NC(=O)c2cnc(nc2)NC)C)cccc1)(F)(F)F
• Canonical SMILES: CNc1ncc(cn1)C(=O)NC(c1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C15H15F3N4O/c1-9(11-5-3-4-6-12(11)15(16,17)18)22-13(23)10-7-20-14(19-2)21-8-10/h3-9H,1-2H3,(H,22,23)(H,19,20,21)
• InChIKey: GIAJDPRCUHKKPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-{1-[2-(trifluoromethyl)phenyl]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(methylamino)-N-{1-[2-(trifluoromethyl)phenyl]ethyl}pyrimidine-5-carboxamide
• 别名: 2-(methylamino)-N-{1-[2-(trifluoromethyl)phenyl]ethyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.748014
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2944164
• LogD (pH = 7.4): 2.2945113
• Log P: 2.2945125
• 摩尔折射率: 81.8423 cm^3
• 极化性: 28.787468 Å^3
• 极化表面积: 66.91 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: 2
• Log P: 1.87
• LOG S: -3.16
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5