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

• ChemBase编号: 373127
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: c1(nc2n(c1CNCCNC(=O)C)cccc2C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CC(=O)NCCNCc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C23H29N5O2/c1-17-8-7-14-28-20(16-24-12-13-25-18(2)29)21(26-22(17)28)23(30)27(3)15-11-19-9-5-4-6-10-19/h4-10,14,24H,11-13,15-16H2,1-3H3,(H,25,29)
• InChIKey: SXYNLNLGJHONIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.54408
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.894937
• LogD (pH = 7.4): 0.833215
• Log P: 1.4701606
• 摩尔折射率: 119.3641 cm^3
• 极化性: 44.948658 Å^3
• 极化表面积: 78.74 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: 2
• Log P: 1.35
• LOG S: -3.85
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 9