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

• ChemBase编号: 333414
• 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)c1cc(C(=O)NCC)ccc1)NCc1cnccc1
• Canonical SMILES: CCNC(=O)c1cccc(c1)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C22H21N5O/c1-2-24-22(28)17-7-3-6-16(11-17)19-12-20(27-21-18(19)8-10-25-21)26-14-15-5-4-9-23-13-15/h3-13H,2,14H2,1H3,(H,24,28)(H2,25,26,27)
• InChIKey: NYSBRERUDSSESD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.74923
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1994627
• LogD (pH = 7.4): 2.8556776
• Log P: 2.8741834
• 摩尔折射率: 111.7631 cm^3
• 极化性: 43.143444 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: 2.42
• LOG S: -2.67
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6