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

• ChemBase编号: 763999
• 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(CC1OCCCC1)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C)CC1CCCCO1
• InChI: InChI=1S/C26H34N4O2/c1-20-10-9-15-30-23(19-28(2)18-22-13-7-8-17-32-22)24(27-25(20)30)26(31)29(3)16-14-21-11-5-4-6-12-21/h4-6,9-12,15,22H,7-8,13-14,16-19H2,1-3H3
• InChIKey: BTZWDUNIPABVAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,8-dimethyl-3-{[methyl(oxan-2-ylmethyl)amino]methyl}-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N,8-dimethyl-3-{[methyl(oxan-2-ylmethyl)amino]methyl}-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N,8-dimethyl-3-{[methyl(tetrahydro-2H-pyran-2-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): 1.6593441
• LogD (pH = 7.4): 3.3147066
• Log P: 3.6945035
• 摩尔折射率: 130.1209 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.55
• LOG S: -3.34
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 8