4-{2-methylimidazo[1,2-a]pyrimidine-3-amido}-N-phenylpiperidine-1-carboxamide

• ChemBase编号: 633932
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NC1CCN(C(=O)Nc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)NC(=O)c1c(C)nc2n1cccn2)Nc1ccccc1
• InChI: InChI=1S/C20H22N6O2/c1-14-17(26-11-5-10-21-19(26)22-14)18(27)23-16-8-12-25(13-9-16)20(28)24-15-6-3-2-4-7-15/h2-7,10-11,16H,8-9,12-13H2,1H3,(H,23,27)(H,24,28)
• InChIKey: XMINYIKWALMNBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-methylimidazo[1,2-a]pyrimidine-3-amido}-N-phenylpiperidine-1-carboxamide
• IUPAC传统名: 4-{2-methylimidazo[1,2-a]pyrimidine-3-amido}-N-phenylpiperidine-1-carboxamide
• 别名: N-[1-(anilinocarbonyl)piperidin-4-yl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.422768
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.09430367
• LogD (pH = 7.4): 0.09438062
• Log P: 0.094381995
• 摩尔折射率: 108.0878 cm^3
• 极化性: 39.28548 Å^3
• 极化表面积: 91.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.91
• 极化表面积: 91.63 Å^2
• 可自由旋转的化学键: 3