N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 773182
• 分子式: C14H16N6O2
• 平均质量: 300.31584
• 单一同位素质量: 300.13347378
• SMILES: n1c(nn2c1nccc2)C(=O)NCCCc1c(onc1C)C
• Canonical SMILES: O=C(c1nc2n(n1)cccn2)NCCCc1c(C)noc1C
• InChI: InChI=1S/C14H16N6O2/c1-9-11(10(2)22-19-9)5-3-6-15-13(21)12-17-14-16-7-4-8-20(14)18-12/h4,7-8H,3,5-6H2,1-2H3,(H,15,21)
• InChIKey: MNYCUBQYUSMUIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[3-(3,5-dimethylisoxazol-4-yl)propyl][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.776152
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.342464
• LogD (pH = 7.4): 1.3425158
• Log P: 1.3425182
• 摩尔折射率: 92.3927 cm^3
• 极化性: 29.089912 Å^3
• 极化表面积: 98.21 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: 1
• Log P: 0.41
• LOG S: -1.74
• 极化表面积: 98.21 Å^2
• 可自由旋转的化学键: 5