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

• ChemBase编号: 656793
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: c12n(cc(n1)CCNC(=O)CC1N(CC3CCCCC3)CCNC1=O)cccn2
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC1CCCCC1)NCCc1cn2c(n1)nccc2
• InChI: InChI=1S/C21H30N6O2/c28-19(22-9-7-17-15-27-11-4-8-24-21(27)25-17)13-18-20(29)23-10-12-26(18)14-16-5-2-1-3-6-16/h4,8,11,15-16,18H,1-3,5-7,9-10,12-14H2,(H,22,28)(H,23,29)
• InChIKey: WAGUTPMUMNDULS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.209502
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9728004
• LogD (pH = 7.4): -0.25459996
• Log P: 0.24833716
• 摩尔折射率: 111.3372 cm^3
• 极化性: 42.53117 Å^3
• 极化表面积: 91.63 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: 6
• 质子供体: 2
• Log P: 1.64
• LOG S: -2.42
• 极化表面积: 91.63 Å^2
• 可自由旋转的化学键: 7