N-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-2-(1-methyl-3-oxopiperazin-2-yl)acetamide

• ChemBase编号: 835218
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n12c(ncc1CCNC(=O)CC1C(=O)NCCN1C)cccc2
• Canonical SMILES: O=C(CC1N(C)CCNC1=O)NCCc1cnc2n1cccc2
• InChI: InChI=1S/C16H21N5O2/c1-20-9-7-18-16(23)13(20)10-15(22)17-6-5-12-11-19-14-4-2-3-8-21(12)14/h2-4,8,11,13H,5-7,9-10H2,1H3,(H,17,22)(H,18,23)
• InChIKey: DHVGAPYCLNJONM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-2-(1-methyl-3-oxopiperazin-2-yl)acetamide
• IUPAC传统名: N-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-2-(1-methyl-3-oxopiperazin-2-yl)acetamide
• 别名: N-(2-imidazo[1,2-a]pyridin-3-ylethyl)-2-(1-methyl-3-oxo-2-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.036159
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0587523
• LogD (pH = 7.4): -1.3459287
• Log P: -1.2522154
• 摩尔折射率: 87.3047 cm^3
• 极化性: 33.091408 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: -1.01
• LOG S: -1.95
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 5