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

• ChemBase编号: 392740
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(n2c(nc1C)cccc2)CN(C(=O)CC1N(CC(C)(C)C)CCNC1=O)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1c(C)nc2n1cccc2)C)CC(C)(C)C
• InChI: InChI=1S/C21H31N5O2/c1-15-17(26-10-7-6-8-18(26)23-15)13-24(5)19(27)12-16-20(28)22-9-11-25(16)14-21(2,3)4/h6-8,10,16H,9,11-14H2,1-5H3,(H,22,28)
• InChIKey: COSVFQZOYUMQQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.238286
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8068218
• LogD (pH = 7.4): 0.36214826
• Log P: 0.6651752
• 摩尔折射率: 110.0698 cm^3
• 极化性: 42.20637 Å^3
• 极化表面积: 69.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.64
• 极化表面积: 69.95 Å^2
• 可自由旋转的化学键: 6