(1S,5R)-3-(pyrimidin-2-yl)-6-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 335930
• 分子式: C17H18N8O
• 平均质量: 350.37782
• 单一同位素质量: 350.16035724
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)c1nn2c(n1)nccc2
• InChI: InChI=1S/C17H18N8O/c26-15(14-21-17-20-7-2-8-25(17)22-14)24-10-12-3-4-13(24)11-23(9-12)16-18-5-1-6-19-16/h1-2,5-8,12-13H,3-4,9-11H2/t12-,13+/m0/s1
• InChIKey: MAPMAFFMANYHLW-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.379772
• LogD (pH = 7.4): 1.381884
• Log P: 1.3819109
• 摩尔折射率: 107.1179 cm^3
• 极化性: 34.812046 Å^3
• 极化表面积: 92.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.18
• LOG S: -3.22
• 极化表面积: 92.41 Å^2
• 可自由旋转的化学键: 2