N-(4-{2-methylimidazo[1,2-a]pyridin-3-yl}pyrimidin-2-yl)acetamide

• ChemBase编号: 2269
• 分子式: C14H13N5O
• 平均质量: 267.28592
• 单一同位素质量: 267.11201006
• SMILES: O=C(C)Nc1nc(ccn1)c1n2c(nc1C)cccc2
• Canonical SMILES: CC(=O)Nc1nccc(n1)c1c(C)nc2n1cccc2
• InChI: InChI=1S/C14H13N5O/c1-9-13(19-8-4-3-5-12(19)16-9)11-6-7-15-14(18-11)17-10(2)20/h3-8H,1-2H3,(H,15,17,18,20)
• InChIKey: ZCRPPLDDHBLUES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{2-methylimidazo[1,2-a]pyridin-3-yl}pyrimidin-2-yl)acetamide
• IUPAC传统名: N-(4-{2-methylimidazo[1,2-a]pyridin-3-yl}pyrimidin-2-yl)acetamide
• 别名: N-[4-(2-Methylimidazo[1,2-a]Pyridin-3-Yl)-2-Pyrimidinyl]Acetamide

登记号

• PubChem SID: 46508432; 160965722
• PubChem CID: 447652

理论计算性质

JChem

• Acid pKa: 12.020908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5983046
• LogD (pH = 7.4): 0.83289903
• Log P: 0.8369824
• 摩尔折射率: 76.6429 cm^3
• 极化性: 29.090517 Å^3
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.01
• LOG S: -3.86
• 溶解度: 3.71e-02 g/l

详细说明

DrugBank - DB02538

Drug information: experimental