2-methyl-5-{[(1R,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

• ChemBase编号: 523558
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: n12c(nc(n2)C)nc(cc1O)CN1[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: Cc1nn2c(n1)nc(cc2O)CN1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C18H22N8O/c1-12-21-18-22-14(7-16(27)26(18)23-12)10-24-8-13-3-4-15(24)11-25(9-13)17-19-5-2-6-20-17/h2,5-7,13,15,27H,3-4,8-11H2,1H3/t13-,15-/m1/s1
• InChIKey: JYGYGSHPWNHHNC-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{[(1R,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
• IUPAC传统名: 2-methyl-5-{[(1R,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
• 别名: 2-methyl-5-{[(1R*,5R*)-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

理论计算性质

JChem

• Acid pKa: 7.6007633
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.62557584
• LogD (pH = 7.4): 1.4893684
• Log P: 1.5242323
• 摩尔折射率: 112.4643 cm^3
• 极化性: 37.667355 Å^3
• 极化表面积: 95.57 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: 7
• 质子供体: 1
• Log P: 0.97
• LOG S: -1.69
• 极化表面积: 95.57 Å^2
• 可自由旋转的化学键: 3