5-[4-(dimethylamino)phenyl]-7-phenyl-4H,5H,6H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-amine

• ChemBase编号: 72134
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: c12n(C(C(C(N1)c1ccc(N(C)C)cc1)N)c1ccccc1)ncn2
• Canonical SMILES: NC1C(Nc2n(C1c1ccccc1)ncn2)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C19H22N6/c1-24(2)15-10-8-13(9-11-15)17-16(20)18(14-6-4-3-5-7-14)25-19(23-17)21-12-22-25/h3-12,16-18H,20H2,1-2H3,(H,21,22,23)
• InChIKey: WXYHLZGFKWPBNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(dimethylamino)phenyl]-7-phenyl-4H,5H,6H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-amine
• IUPAC传统名: 5-[4-(dimethylamino)phenyl]-7-phenyl-4H,5H,6H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-amine
• 别名: 5-[4-(Dimethylamino)phenyl]-7-phenyl-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-6-amine

登记号

• PubChem SID: 162104261
• PubChem CID: 22426933

理论计算性质

• Acid pKa: 16.664835
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.32078013
• LogD (pH = 7.4): 1.1065874
• Log P: 2.639397
• 摩尔折射率: 112.4478 cm^3
• 极化性: 37.636364 Å^3
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT