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

• ChemBase编号: 495581
• 分子式: C12H12N6
• 平均质量: 240.26388
• 单一同位素质量: 240.11234441
• SMILES: c1(N2Cc3c([nH]cn3)CC2)c2c(ncn1)[nH]cc2
• Canonical SMILES: c1nc2c([nH]1)CCN(C2)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C12H12N6/c1-3-13-11-8(1)12(17-7-16-11)18-4-2-9-10(5-18)15-6-14-9/h1,3,6-7H,2,4-5H2,(H,14,15)(H,13,16,17)
• InChIKey: RNQMCOZOSONNRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.921413
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6294522
• LogD (pH = 7.4): 0.3989822
• Log P: 0.63712406
• 摩尔折射率: 68.8462 cm^3
• 极化性: 25.345655 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.96
• LOG S: -1.78
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 1