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

• ChemBase编号: 792806
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN(CC1OCCC1)CC)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CCN(Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C)CC1CCCO1
• InChI: InChI=1S/C26H34N4O2/c1-4-29(18-22-13-9-17-32-22)19-23-24(27-25-20(2)10-8-15-30(23)25)26(31)28(3)16-14-21-11-6-5-7-12-21/h5-8,10-12,15,22H,4,9,13-14,16-19H2,1-3H3
• InChIKey: MVHZUDLDUHTFDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[ethyl(oxolan-2-ylmethyl)amino]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-{[ethyl(oxolan-2-ylmethyl)amino]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-{[ethyl(tetrahydro-2-furanylmethyl)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): 1.3199024
• LogD (pH = 7.4): 3.0533464
• Log P: 3.6067429
• 摩尔折射率: 130.2685 cm^3
• 极化性: 49.23227 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.65
• LOG S: -3.92
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 8