2-ethyl-4-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-1-(propan-2-yl)piperazine

• ChemBase编号: 687610
• 分子式: C18H28N4
• 平均质量: 300.44172
• 单一同位素质量: 300.23139692
• SMILES: c1(nc(n2c1cccc2)C)CN1CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C18H28N4/c1-5-16-12-20(10-11-21(16)14(2)3)13-17-18-8-6-7-9-22(18)15(4)19-17/h6-9,14,16H,5,10-13H2,1-4H3
• InChIKey: MOKMKLQVPFIGCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-1-(propan-2-yl)piperazine
• IUPAC传统名: 2-ethyl-1-isopropyl-4-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperazine
• 别名: 1-[(3-ethyl-4-isopropyl-1-piperazinyl)methyl]-3-methylimidazo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4819374
• LogD (pH = 7.4): 0.04132098
• Log P: 2.116939
• 摩尔折射率: 92.9582 cm^3
• 极化性: 36.50424 Å^3
• 极化表面积: 23.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.06
• 极化表面积: 23.78 Å^2
• 可自由旋转的化学键: 4