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

• ChemBase编号: 835006
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: c1(nc2n(c1CNCC1OCCCC1)cccc2C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CNCC1CCCCO1)cccc2C)CCc1ccccc1
• InChI: InChI=1S/C25H32N4O2/c1-19-9-8-14-29-22(18-26-17-21-12-6-7-16-31-21)23(27-24(19)29)25(30)28(2)15-13-20-10-4-3-5-11-20/h3-5,8-11,14,21,26H,6-7,12-13,15-18H2,1-2H3
• InChIKey: HNPCMINQMNVXTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.64908755
• LogD (pH = 7.4): 2.3682132
• Log P: 3.3114555
• 摩尔折射率: 124.8262 cm^3
• 极化性: 47.389194 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 3.02
• LOG S: -5.3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 8