N,8-dimethyl-3-{[(2S)-4-methyl-2-(propan-2-yl)piperazin-1-yl]methyl}-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 493370
• 分子式: C27H37N5O
• 平均质量: 447.61558
• 单一同位素质量: 447.29981083
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1[C@H](CN(CC1)C)C(C)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN1CCN([C@H](C1)C(C)C)Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C27H37N5O/c1-20(2)23-18-29(4)16-17-31(23)19-24-25(28-26-21(3)10-9-14-32(24)26)27(33)30(5)15-13-22-11-7-6-8-12-22/h6-12,14,20,23H,13,15-19H2,1-5H3/t23-/m1/s1
• InChIKey: REFRSZLQOBXALC-HSZRJFAPSA-N

名称和登记号

名称

• IUPAC标准名: N,8-dimethyl-3-{[(2S)-4-methyl-2-(propan-2-yl)piperazin-1-yl]methyl}-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-{[(2S)-2-isopropyl-4-methylpiperazin-1-yl]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-{[(2S)-2-isopropyl-4-methyl-1-piperazinyl]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): 1.0510153
• LogD (pH = 7.4): 2.7918131
• Log P: 3.9825356
• 摩尔折射率: 136.7297 cm^3
• 极化性: 51.92259 Å^3
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.25
• LOG S: -3.16
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 6