1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase编号: 574178
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c12n(c(CC(=O)N3C[C@@H](N(C)C)CCCC3)cn1)cccc2C
• Canonical SMILES: CN([C@H]1CCCCN(C1)C(=O)Cc1cnc2n1cccc2C)C
• InChI: InChI=1S/C18H26N4O/c1-14-7-6-10-22-16(12-19-18(14)22)11-17(23)21-9-5-4-8-15(13-21)20(2)3/h6-7,10,12,15H,4-5,8-9,11,13H2,1-3H3/t15-/m0/s1
• InChIKey: MUICKLZNLQYANK-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethanone
• 别名: (3S)-N,N-dimethyl-1-[(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]azepan-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5950236
• LogD (pH = 7.4): -0.25839326
• Log P: 1.3999075
• 摩尔折射率: 93.6096 cm^3
• 极化性: 35.468483 Å^3
• 极化表面积: 40.85 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: 3
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.04
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3