5-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 742165
• 分子式: C21H17N5O
• 平均质量: 355.39258
• 单一同位素质量: 355.14331019
• SMILES: c12nc(cc(c1cc[nH]2)c1cc2c(NC(=O)C2)cc1)NCc1cnccc1
• Canonical SMILES: O=C1Nc2c(C1)cc(cc2)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C21H17N5O/c27-20-9-15-8-14(3-4-18(15)25-20)17-10-19(26-21-16(17)5-7-23-21)24-12-13-2-1-6-22-11-13/h1-8,10-11H,9,12H2,(H,25,27)(H2,23,24,26)
• InChIKey: QPXUXMCCXOEYSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 5-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1,3-dihydroindol-2-one
• 别名: 5-{6-[(3-pyridinylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1,3-dihydro-2H-indol-2-one

理论计算性质

JChem

• Acid pKa: 13.104151
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8049518
• LogD (pH = 7.4): 2.5194786
• Log P: 2.5418634
• 摩尔折射率: 106.5663 cm^3
• 极化性: 40.766632 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: 2.48
• LOG S: -2.61
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4