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

• ChemBase编号: 716042
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c12nc(cc(c1cc[nH]2)c1ccc(CC(=O)NC)cc1)NCc1cnccc1
• Canonical SMILES: CNC(=O)Cc1ccc(cc1)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C22H21N5O/c1-23-21(28)11-15-4-6-17(7-5-15)19-12-20(27-22-18(19)8-10-25-22)26-14-16-3-2-9-24-13-16/h2-10,12-13H,11,14H2,1H3,(H,23,28)(H2,25,26,27)
• InChIKey: MBTQTMFTVOADNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.9890785
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7743186
• LogD (pH = 7.4): 2.4760683
• Log P: 2.497541
• 摩尔折射率: 111.0659 cm^3
• 极化性: 43.364914 Å^3
• 极化表面积: 82.7 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: 3
• Log P: 1.57
• LOG S: -1.95
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6