3-({ethyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 313898
• 分子式: C26H32N6O
• 平均质量: 444.57188
• 单一同位素质量: 444.26375967
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN(CCn1nccc1)CC)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CCN(Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C)CCn1cccn1
• InChI: InChI=1S/C26H32N6O/c1-4-30(18-19-31-15-9-14-27-31)20-23-24(28-25-21(2)10-8-16-32(23)25)26(33)29(3)17-13-22-11-6-5-7-12-22/h5-12,14-16H,4,13,17-20H2,1-3H3
• InChIKey: FZUUGSPFLMEWEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({ethyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-({ethyl[2-(pyrazol-1-yl)ethyl]amino}methyl)-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-({ethyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2574857
• LogD (pH = 7.4): 2.9567811
• Log P: 3.4177346
• 摩尔折射率: 145.0062 cm^3
• 极化性: 50.066635 Å^3
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.59
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 9