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

• ChemBase编号: 749929
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1(c(c(c2c1cccc2)CNCCNc1cnccc1)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNCCNc1cccnc1
• InChI: InChI=1S/C19H23N5O/c1-14-17(12-22-9-10-23-15-5-4-8-21-11-15)16-6-2-3-7-18(16)24(14)13-19(20)25/h2-8,11,22-23H,9-10,12-13H2,1H3,(H2,20,25)
• InChIKey: JEOZJGPDFGROLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.33054
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.6367626
• LogD (pH = 7.4): -1.2752885
• Log P: 0.7814613
• 摩尔折射率: 100.4716 cm^3
• 极化性: 39.0878 Å^3
• 极化表面积: 84.97 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: 3
• Log P: 2.19
• LOG S: -3.53
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 8