N-(2-{imidazo[1,2-a]pyrimidin-2-yl}ethyl)-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 792721
• 分子式: C20H24N6O3
• 平均质量: 396.44296
• 单一同位素质量: 396.19098866
• SMILES: c12n(cc(n1)CCNC(=O)CC1N(Cc3oc(cc3)C)CCNC1=O)cccn2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(o1)C)NCCc1cn2c(n1)nccc2
• InChI: InChI=1S/C20H24N6O3/c1-14-3-4-16(29-14)13-25-10-8-22-19(28)17(25)11-18(27)21-7-5-15-12-26-9-2-6-23-20(26)24-15/h2-4,6,9,12,17H,5,7-8,10-11,13H2,1H3,(H,21,27)(H,22,28)
• InChIKey: OTGKKIZQVOCSOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{imidazo[1,2-a]pyrimidin-2-yl}ethyl)-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-(2-{imidazo[1,2-a]pyrimidin-2-yl}ethyl)-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-(2-imidazo[1,2-a]pyrimidin-2-ylethyl)-2-{1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.66603
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5736064
• LogD (pH = 7.4): -0.90251493
• Log P: -0.881665
• 摩尔折射率: 107.7454 cm^3
• 极化性: 40.466278 Å^3
• 极化表面积: 104.77 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: 7
• 质子供体: 2
• Log P: 0.4
• LOG S: -2.08
• 极化表面积: 104.77 Å^2
• 可自由旋转的化学键: 7