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

• ChemBase编号: 524058
• 分子式: C22H17N5O
• 平均质量: 367.40328
• 单一同位素质量: 367.14331019
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)c1c2c(nc(c1)NCc1cnccc1)[nH]cc2
• Canonical SMILES: O=c1[nH]c2ccccc2cc1c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C22H17N5O/c28-22-18(10-15-5-1-2-6-19(15)26-22)17-11-20(27-21-16(17)7-9-24-21)25-13-14-4-3-8-23-12-14/h1-12H,13H2,(H,26,28)(H2,24,25,27)
• InChIKey: UOZASPHJNZKNBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.324617
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.89501
• LogD (pH = 7.4): 3.0850468
• Log P: 3.0878181
• 摩尔折射率: 111.5765 cm^3
• 极化性: 41.141838 Å^3
• 极化表面积: 82.7 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: 3
• Log P: 2.62
• LOG S: -2.82
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 4