1-{1-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl}-4-phenyl-1,4-diazepane

• ChemBase编号: 174161
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1ccc2c(n1)n(cc2C(=O)N1CCN(CCC1)c1ccccc1)C
• Canonical SMILES: O=C(c1cn(c2c1cccn2)C)N1CCCN(CC1)c1ccccc1
• InChI: InChI=1S/C20H22N4O/c1-22-15-18(17-9-5-10-21-19(17)22)20(25)24-12-6-11-23(13-14-24)16-7-3-2-4-8-16/h2-5,7-10,15H,6,11-14H2,1H3
• InChIKey: PNYVPJRHGPBWQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl}-4-phenyl-1,4-diazepane
• IUPAC传统名: 1-{1-methylpyrrolo[2,3-b]pyridine-3-carbonyl}-4-phenyl-1,4-diazepane
• 别名: 1-Methylpyrrolo[2,3-b]pyridine-3-carboxylic Acid N-Phenyl Homopiperazine Amide

登记号

• PubChem SID: 164230071
• PubChem CID: 71750541

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.453997
• LogD (pH = 7.4): 2.540455
• Log P: 2.5416656
• 摩尔折射率: 100.1227 cm^3
• 极化性: 37.79479 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M326165

A N-heteroaryl substituted homopiperazine as buildings blocks for potential new pharmacological entities.