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

• ChemBase编号: 529065
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c1(C(=O)N2[C@H]3CN(c4ncccn4)C[C@@H](C2)CC3)n2c(nc1C)nccc2
• Canonical SMILES: O=C(c1c(C)nc2n1cccn2)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C19H21N7O/c1-13-16(25-9-3-8-22-19(25)23-13)17(27)26-11-14-4-5-15(26)12-24(10-14)18-20-6-2-7-21-18/h2-3,6-9,14-15H,4-5,10-12H2,1H3/t14-,15+/m0/s1
• InChIKey: NFGDAKOLIJPVDU-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.21803084
• LogD (pH = 7.4): 0.22023208
• Log P: 0.22026022
• 摩尔折射率: 103.1107 cm^3
• 极化性: 37.4233 Å^3
• 极化表面积: 79.52 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: 5
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.89
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 2