2-amino-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide

• ChemBase编号: 392836
• 分子式: C15H11F3N6O2
• 平均质量: 364.2820496
• 单一同位素质量: 364.08955828
• SMILES: c1(c(C(F)(F)F)nc(nc1)N)C(=O)NCc1oc(nn1)c1ccccc1
• Canonical SMILES: Nc1ncc(c(n1)C(F)(F)F)C(=O)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C15H11F3N6O2/c16-15(17,18)11-9(6-21-14(19)22-11)12(25)20-7-10-23-24-13(26-10)8-4-2-1-3-5-8/h1-6H,7H2,(H,20,25)(H2,19,21,22)
• InChIKey: IDURTNOXYACASV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.606048
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0414258
• LogD (pH = 7.4): 1.0414574
• Log P: 1.0414603
• 摩尔折射率: 96.9123 cm^3
• 极化性: 30.662577 Å^3
• 极化表面积: 119.82 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: 6
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.56
• 极化表面积: 119.82 Å^2
• 可自由旋转的化学键: 5