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

• ChemBase编号: 576550
• 分子式: C16H22N8O
• 平均质量: 342.39888
• 单一同位素质量: 342.19165736
• SMILES: n1c(cc2n(c1N)cnn2)N1CC(c2n(ccn2)CCOC)CCC1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)c1nc(N)n2c(c1)nnc2
• InChI: InChI=1S/C16H22N8O/c1-25-8-7-22-6-4-18-15(22)12-3-2-5-23(10-12)13-9-14-21-19-11-24(14)16(17)20-13/h4,6,9,11-12H,2-3,5,7-8,10H2,1H3,(H2,17,20)
• InChIKey: RNTJOISQAQBMLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• IUPAC传统名: 7-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• 别名: 7-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.28632
• LogD (pH = 7.4): -0.43451378
• Log P: -0.23452604
• 摩尔折射率: 98.2423 cm^3
• 极化性: 34.792534 Å^3
• 极化表面积: 99.39 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: 5
• 质子供体: 1
• Log P: -1.19
• LOG S: -1.99
• 极化表面积: 99.39 Å^2
• 可自由旋转的化学键: 5