N,N-diethyl-3-[({[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}amino)methyl]pyridin-2-amine

• ChemBase编号: 485811
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: n1(c(ccc1)CNCc1c(nccc1)N(CC)CC)c1cnccc1
• Canonical SMILES: CCN(c1ncccc1CNCc1cccn1c1cccnc1)CC
• InChI: InChI=1S/C20H25N5/c1-3-24(4-2)20-17(8-5-12-23-20)14-22-16-19-10-7-13-25(19)18-9-6-11-21-15-18/h5-13,15,22H,3-4,14,16H2,1-2H3
• InChIKey: DMUWRRFLRYWWCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-3-[({[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}amino)methyl]pyridin-2-amine
• IUPAC传统名: N,N-diethyl-3-[({[1-(pyridin-3-yl)pyrrol-2-yl]methyl}amino)methyl]pyridin-2-amine
• 别名: N,N-diethyl-3-[({[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}amino)methyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42484477
• LogD (pH = 7.4): 2.3899486
• Log P: 3.11836
• 摩尔折射率: 113.474 cm^3
• 极化性: 39.86196 Å^3
• 极化表面积: 45.98 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: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.75
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 5