2-amino-N-[2-(1,3-thiazol-4-yl)ethyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide

• ChemBase编号: 680832
• 分子式: C11H10F3N5OS
• 平均质量: 317.2902096
• 单一同位素质量: 317.05581563
• SMILES: c1(c(C(F)(F)F)nc(nc1)N)C(=O)NCCc1ncsc1
• Canonical SMILES: Nc1ncc(c(n1)C(F)(F)F)C(=O)NCCc1cscn1
• InChI: InChI=1S/C11H10F3N5OS/c12-11(13,14)8-7(3-17-10(15)19-8)9(20)16-2-1-6-4-21-5-18-6/h3-5H,1-2H2,(H,16,20)(H2,15,17,19)
• InChIKey: JPCNHPPPTJOBRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[2-(1,3-thiazol-4-yl)ethyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-[2-(1,3-thiazol-4-yl)ethyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
• 别名: 2-amino-N-[2-(1,3-thiazol-4-yl)ethyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.004482
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9390376
• LogD (pH = 7.4): 0.9393562
• Log P: 0.9393612
• 摩尔折射率: 70.9437 cm^3
• 极化性: 25.05883 Å^3
• 极化表面积: 93.79 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: 4
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.0
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 5