2-amino-N-[3-(pyridin-3-yl)propyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide

• ChemBase编号: 362638
• 分子式: C14H14F3N5O
• 平均质量: 325.2890696
• 单一同位素质量: 325.11504475
• SMILES: c1(c(C(F)(F)F)nc(nc1)N)C(=O)NCCCc1cnccc1
• Canonical SMILES: Nc1ncc(c(n1)C(F)(F)F)C(=O)NCCCc1cccnc1
• InChI: InChI=1S/C14H14F3N5O/c15-14(16,17)11-10(8-21-13(18)22-11)12(23)20-6-2-4-9-3-1-5-19-7-9/h1,3,5,7-8H,2,4,6H2,(H,20,23)(H2,18,21,22)
• InChIKey: XDQIWDGTZQHMKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[3-(pyridin-3-yl)propyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-[3-(pyridin-3-yl)propyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
• 别名: 2-amino-N-(3-pyridin-3-ylpropyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.009665
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3851509
• LogD (pH = 7.4): 1.4763087
• Log P: 1.4776412
• 摩尔折射率: 78.7572 cm^3
• 极化性: 27.982859 Å^3
• 极化表面积: 93.79 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: 1.46
• LOG S: -1.52
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 6