5-chloro-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-7H-pyrrolo[2,3-d]pyrimidine

• ChemBase编号: 5227
• 分子式: C12H11ClN6
• 平均质量: 274.70894
• 单一同位素质量: 274.07337206
• SMILES: c12c(c(Cl)c[nH]1)c(ncn2)N1Cc2c(CC1)[nH]cn2
• Canonical SMILES: Clc1c[nH]c2c1c(ncn2)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C12H11ClN6/c13-7-3-14-11-10(7)12(18-6-17-11)19-2-1-8-9(4-19)16-5-15-8/h3,5-6H,1-2,4H2,(H,15,16)(H,14,17,18)
• InChIKey: YFFJXGRXFASBDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-7H-pyrrolo[2,3-d]pyrimidine
• IUPAC传统名: 5-chloro-4-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-7H-pyrrolo[2,3-d]pyrimidine
• 别名: 5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

登记号

• PubChem SID: 99444056; 160968656
• PubChem CID: 24798742

理论计算性质

JChem

• Acid pKa: 12.006876
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.48910427
• LogD (pH = 7.4): 1.1384645
• Log P: 1.2411687
• 摩尔折射率: 73.651 cm^3
• 极化性: 27.269375 Å^3
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.62
• LOG S: -3.37
• 溶解度: 1.17e-01 g/l

详细说明

DrugBank - DB07585

Drug information: experimental