(1S,5R)-6-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 511659
• 分子式: C20H24N8O
• 平均质量: 392.45756
• 单一同位素质量: 392.20730743
• SMILES: c12n(c(cc(n1)C(=O)N1[C@H]3CN(c4ncccn4)C[C@@H](C1)CC3)C(C)C)ncn2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C20H24N8O/c1-13(2)17-8-16(25-20-23-12-24-28(17)20)18(29)27-10-14-4-5-15(27)11-26(9-14)19-21-6-3-7-22-19/h3,6-8,12-15H,4-5,9-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: CCKIKPAHANCOPM-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: 7-isopropyl-5-{[(1S*,5R*)-3-pyrimidin-2-yl-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): 2.0448987
• LogD (pH = 7.4): 2.0470264
• Log P: 2.0470536
• 摩尔折射率: 121.2303 cm^3
• 极化性: 40.22747 Å^3
• 极化表面积: 92.41 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: 6
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.69
• 极化表面积: 92.41 Å^2
• 可自由旋转的化学键: 3