7-(3,3-diphenylpiperidin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

• ChemBase编号: 723529
• 分子式: C22H22N6
• 平均质量: 370.45028
• 单一同位素质量: 370.19059473
• SMILES: n1c(cc2n(c1N)cnn2)N1CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: Nc1nc(cc2n1cnn2)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H22N6/c23-21-25-19(14-20-26-24-16-28(20)21)27-13-7-12-22(15-27,17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11,14,16H,7,12-13,15H2,(H2,23,25)
• InChIKey: KQCBEMRKQWXFSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,3-diphenylpiperidin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• IUPAC传统名: 7-(3,3-diphenylpiperidin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• 别名: 7-(3,3-diphenylpiperidin-1-yl)[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8930134
• LogD (pH = 7.4): 2.9285848
• Log P: 3.0195167
• 摩尔折射率: 124.9605 cm^3
• 极化性: 41.382927 Å^3
• 极化表面积: 72.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -5.47
• 极化表面积: 72.34 Å^2
• 可自由旋转的化学键: 3