N-[1-(4-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)ethyl]acetamide

• ChemBase编号: 842901
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c12nc(cc(c1cc[nH]2)c1ccc(C(NC(=O)C)C)cc1)NCCO
• Canonical SMILES: OCCNc1cc(c2ccc(cc2)C(NC(=O)C)C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C19H22N4O2/c1-12(22-13(2)25)14-3-5-15(6-4-14)17-11-18(20-9-10-24)23-19-16(17)7-8-21-19/h3-8,11-12,24H,9-10H2,1-2H3,(H,22,25)(H2,20,21,23)
• InChIKey: BPKQTMPLULBVMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.876238
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.93936753
• LogD (pH = 7.4): 1.5857425
• Log P: 1.6073465
• 摩尔折射率: 99.212 cm^3
• 极化性: 38.944847 Å^3
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: 1.3
• LOG S: -2.78
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 6