N-methyl-2-[3-oxo-1-({2-phenylimidazo[1,2-a]pyridin-3-yl}methyl)piperazin-2-yl]acetamide

• ChemBase编号: 512112
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(n2c(nc1c1ccccc1)cccc2)CN1C(C(=O)NCC1)CC(=O)NC
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1Cc1c(nc2n1cccc2)c1ccccc1
• InChI: InChI=1S/C21H23N5O2/c1-22-19(27)13-16-21(28)23-10-12-25(16)14-17-20(15-7-3-2-4-8-15)24-18-9-5-6-11-26(17)18/h2-9,11,16H,10,12-14H2,1H3,(H,22,27)(H,23,28)
• InChIKey: QKCWSMHHKMSHKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[3-oxo-1-({2-phenylimidazo[1,2-a]pyridin-3-yl}methyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-methyl-2-[3-oxo-1-({2-phenylimidazo[1,2-a]pyridin-3-yl}methyl)piperazin-2-yl]acetamide
• 别名: N-methyl-2-{3-oxo-1-[(2-phenylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-2-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.192374
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.45127726
• LogD (pH = 7.4): 0.6585509
• Log P: 0.7209006
• 摩尔折射率: 107.2035 cm^3
• 极化性: 42.181953 Å^3
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.48
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 5