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

• ChemBase编号: 375490
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(OC(C(=O)N)C)ccc1)NCc1ncccc1
• Canonical SMILES: NC(=O)C(Oc1cccc(c1)c1cc(NCc2ccccn2)nc2c1cc[nH]2)C
• InChI: InChI=1S/C22H21N5O2/c1-14(21(23)28)29-17-7-4-5-15(11-17)19-12-20(27-22-18(19)8-10-25-22)26-13-16-6-2-3-9-24-16/h2-12,14H,13H2,1H3,(H2,23,28)(H2,25,26,27)
• InChIKey: OYSAVLNTCSPENB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.948364
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.023084
• LogD (pH = 7.4): 2.5904098
• Log P: 2.6066647
• 摩尔折射率: 111.3811 cm^3
• 极化性: 44.017162 Å^3
• 极化表面积: 105.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.98
• LOG S: -2.42
• 极化表面积: 105.92 Å^2
• 可自由旋转的化学键: 7