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

• ChemBase编号: 740958
• 分子式: C19H17N3O2
• 平均质量: 319.35718
• 单一同位素质量: 319.1320768
• SMILES: c12nc(cc(c1cc[nH]2)c1cc2c(cc(cc2)O)cc1)NCCO
• Canonical SMILES: OCCNc1cc(c2ccc3c(c2)ccc(c3)O)c2c(n1)[nH]cc2
• InChI: InChI=1S/C19H17N3O2/c23-8-7-20-18-11-17(16-5-6-21-19(16)22-18)14-2-1-13-10-15(24)4-3-12(13)9-14/h1-6,9-11,23-24H,7-8H2,(H2,20,21,22)
• InChIKey: BGEMPTKOOOXNRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.781132
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.2840152
• LogD (pH = 7.4): 2.9100015
• Log P: 2.9320679
• 摩尔折射率: 95.3071 cm^3
• 极化性: 38.558098 Å^3
• 极化表面积: 81.17 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: 3
• 质子供体: 4
• Log P: 2.92
• LOG S: -4.55
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 4