N,8-dimethyl-3-{[methyl(oxan-4-ylmethyl)amino]methyl}-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 374212
• 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(CC1CCOCC1)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C)CC1CCOCC1
• InChI: InChI=1S/C26H34N4O2/c1-20-8-7-14-30-23(19-28(2)18-22-12-16-32-17-13-22)24(27-25(20)30)26(31)29(3)15-11-21-9-5-4-6-10-21/h4-10,14,22H,11-13,15-19H2,1-3H3
• InChIKey: JEVAYJDNUBZCPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,8-dimethyl-3-{[methyl(oxan-4-ylmethyl)amino]methyl}-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N,8-dimethyl-3-{[methyl(oxan-4-ylmethyl)amino]methyl}-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N,8-dimethyl-3-{[methyl(tetrahydro-2H-pyran-4-ylmethyl)amino]methyl}-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): 0.24120946
• LogD (pH = 7.4): 1.9527406
• Log P: 3.2531326
• 摩尔折射率: 130.5587 cm^3
• 极化性: 49.232273 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.62
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 8