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

• ChemBase编号: 850069
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(C(=O)NCC)ccc1)NCCO
• Canonical SMILES: OCCNc1nc2[nH]ccc2c(c1)c1cccc(c1)C(=O)NCC
• InChI: InChI=1S/C18H20N4O2/c1-2-19-18(24)13-5-3-4-12(10-13)15-11-16(20-8-9-23)22-17-14(15)6-7-21-17/h3-7,10-11,23H,2,8-9H2,1H3,(H,19,24)(H2,20,21,22)
• InChIKey: YBJRLVBKKRLYPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.690488
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.0576849
• LogD (pH = 7.4): 1.6587788
• Log P: 1.6772808
• 摩尔折射率: 95.5997 cm^3
• 极化性: 36.882523 Å^3
• 极化表面积: 90.04 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: 4
• Log P: 1.6
• LOG S: -2.93
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 6