7-{4-[1-(piperidin-1-yl)ethyl]phenyl}-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

• ChemBase编号: 387600
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: n12c(nc(cc1nnc2)c1ccc(C(N2CCCCC2)C)cc1)N
• Canonical SMILES: CC(c1ccc(cc1)c1nc(N)n2c(c1)nnc2)N1CCCCC1
• InChI: InChI=1S/C18H22N6/c1-13(23-9-3-2-4-10-23)14-5-7-15(8-6-14)16-11-17-22-20-12-24(17)18(19)21-16/h5-8,11-13H,2-4,9-10H2,1H3,(H2,19,21)
• InChIKey: CLBPNZIISOEPCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{4-[1-(piperidin-1-yl)ethyl]phenyl}-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• IUPAC传统名: 7-{4-[1-(piperidin-1-yl)ethyl]phenyl}-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• 别名: 7-[4-(1-piperidin-1-ylethyl)phenyl][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): -1.8320731
• LogD (pH = 7.4): -0.52005804
• Log P: 1.6974813
• 摩尔折射率: 98.39 cm^3
• 极化性: 37.312687 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: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.02
• 极化表面积: 72.34 Å^2
• 可自由旋转的化学键: 3