2-(3-cyclopropanecarbonyl-1H-indol-1-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}acetamide

• ChemBase编号: 480810
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(cn(c2c1cccc2)CC(=O)NCCNc1cnccc1)C(=O)C1CC1
• Canonical SMILES: O=C(Cn1cc(c2c1cccc2)C(=O)C1CC1)NCCNc1cccnc1
• InChI: InChI=1S/C21H22N4O2/c26-20(24-11-10-23-16-4-3-9-22-12-16)14-25-13-18(21(27)15-7-8-15)17-5-1-2-6-19(17)25/h1-6,9,12-13,15,23H,7-8,10-11,14H2,(H,24,26)
• InChIKey: FPTCVJFZFZRXGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-cyclopropanecarbonyl-1H-indol-1-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}acetamide
• IUPAC传统名: 2-(3-cyclopropanecarbonylindol-1-yl)-N-[2-(pyridin-3-ylamino)ethyl]acetamide
• 别名: 2-[3-(cyclopropylcarbonyl)-1H-indol-1-yl]-N-[2-(pyridin-3-ylamino)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.253748
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3081836
• LogD (pH = 7.4): 1.5792886
• Log P: 1.5846709
• 摩尔折射率: 104.7726 cm^3
• 极化性: 40.641003 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.0
• LOG S: -3.15
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 8