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

• ChemBase编号: 704304
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(C(=O)CC)ccc1)NCc1ncccc1
• Canonical SMILES: CCC(=O)c1cccc(c1)c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C22H20N4O/c1-2-20(27)16-7-5-6-15(12-16)19-13-21(26-22-18(19)9-11-24-22)25-14-17-8-3-4-10-23-17/h3-13H,2,14H2,1H3,(H2,24,25,26)
• InChIKey: CRHZOAFWCQGQPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.034312
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1782267
• LogD (pH = 7.4): 3.7653043
• Log P: 3.7827144
• 摩尔折射率: 107.5469 cm^3
• 极化性: 42.234596 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 3.22
• LOG S: -3.25
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6