1-[4-(dimethylamino)azepan-1-yl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase编号: 632393
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(n2c(nc1C)cccc2)CC(=O)N1CCC(N(C)C)CCC1
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)Cc1c(C)nc2n1cccc2)C
• InChI: InChI=1S/C18H26N4O/c1-14-16(22-11-5-4-8-17(22)19-14)13-18(23)21-10-6-7-15(9-12-21)20(2)3/h4-5,8,11,15H,6-7,9-10,12-13H2,1-3H3
• InChIKey: QLPHFSMVLHRSBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)azepan-1-yl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)azepan-1-yl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}ethanone
• 别名: N,N-dimethyl-1-[(2-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-4-azepanamine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.5240407
• LogD (pH = 7.4): -1.7574254
• Log P: 0.6332473
• 摩尔折射率: 93.4243 cm^3
• 极化性: 35.470245 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.63
• LOG S: -2.88
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3