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

• ChemBase编号: 433823
• 分子式: C18H16N4O2
• 平均质量: 320.34524
• 单一同位素质量: 320.12732577
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)c1c2c(nc(c1)NCCO)[nH]cc2
• Canonical SMILES: OCCNc1cc(c2cc3ccccc3[nH]c2=O)c2c(n1)[nH]cc2
• InChI: InChI=1S/C18H16N4O2/c23-8-7-19-16-10-13(12-5-6-20-17(12)22-16)14-9-11-3-1-2-4-15(11)21-18(14)24/h1-6,9-10,23H,7-8H2,(H,21,24)(H2,19,20,22)
• InChIKey: MLCCEZZSHAWCIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.322261
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.7645224
• LogD (pH = 7.4): 1.8890551
• Log P: 1.8909154
• 摩尔折射率: 95.4131 cm^3
• 极化性: 34.897175 Å^3
• 极化表面积: 90.04 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: 1.81
• LOG S: -3.08
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 4