2-{4-[(4-{imidazo[1,2-a]pyridin-3-yl}pyrimidin-2-yl)amino]piperidin-1-yl}-N-methylacetamide

• ChemBase编号: 5654
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: CNC(=O)CN1CCC(CC1)Nc1nc(ccn1)c1n2ccccc2nc1
• Canonical SMILES: CNC(=O)CN1CCC(CC1)Nc1nccc(n1)c1cnc2n1cccc2
• InChI: InChI=1S/C19H23N7O/c1-20-18(27)13-25-10-6-14(7-11-25)23-19-21-8-5-15(24-19)16-12-22-17-4-2-3-9-26(16)17/h2-5,8-9,12,14H,6-7,10-11,13H2,1H3,(H,20,27)(H,21,23,24)
• InChIKey: AJLILYAPRHIFAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-{imidazo[1,2-a]pyridin-3-yl}pyrimidin-2-yl)amino]piperidin-1-yl}-N-methylacetamide
• IUPAC传统名: 2-{4-[(4-{imidazo[1,2-a]pyridin-3-yl}pyrimidin-2-yl)amino]piperidin-1-yl}-N-methylacetamide
• 别名: 2-{4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl}-N-methylacetamide

登记号

• PubChem SID: 160969081; 99444497
• PubChem CID: 24801863

理论计算性质

JChem

• Acid pKa: 14.820499
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9954693
• LogD (pH = 7.4): -0.30871713
• Log P: -0.13779709
• 摩尔折射率: 105.6368 cm^3
• 极化性: 40.320282 Å^3
• 极化表面积: 87.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.83
• LOG S: -4.25
• 溶解度: 2.06e-02 g/l

详细说明

DrugBank - DB08026

Drug information: experimental