5-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-2-carbonitrile

• ChemBase编号: 385311
• 分子式: C15H13N5O
• 平均质量: 279.29662
• 单一同位素质量: 279.11201006
• SMILES: c12nc(cc(c1cc[nH]2)c1cnc(C#N)cc1)NCCO
• Canonical SMILES: OCCNc1cc(c2ccc(nc2)C#N)c2c(n1)[nH]cc2
• InChI: InChI=1S/C15H13N5O/c16-8-11-2-1-10(9-19-11)13-7-14(17-5-6-21)20-15-12(13)3-4-18-15/h1-4,7,9,21H,5-6H2,(H2,17,18,20)
• InChIKey: MBDYEGQPCAADKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-2-carbonitrile
• IUPAC传统名: 5-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-2-carbonitrile
• 别名: 5-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.920617
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.85250074
• LogD (pH = 7.4): 1.2612829
• Log P: 1.2704306
• 摩尔折射率: 80.0687 cm^3
• 极化性: 31.309376 Å^3
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.8
• LOG S: -2.19
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 4