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

• ChemBase编号: 708065
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: n1(c(ccc1)CNCc1c(nccc1)N(C)C)c1ncccc1
• Canonical SMILES: CN(c1ncccc1CNCc1cccn1c1ccccn1)C
• InChI: InChI=1S/C18H21N5/c1-22(2)18-15(7-5-11-21-18)13-19-14-16-8-6-12-23(16)17-9-3-4-10-20-17/h3-12,19H,13-14H2,1-2H3
• InChIKey: MYFXEDMSPBHRBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[({[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}amino)methyl]pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-3-[({[1-(pyridin-2-yl)pyrrol-2-yl]methyl}amino)methyl]pyridin-2-amine
• 别名: N,N-dimethyl-3-[({[1-(2-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): 0.50583285
• LogD (pH = 7.4): 2.2864363
• Log P: 2.9992015
• 摩尔折射率: 104.2903 cm^3
• 极化性: 35.477554 Å^3
• 极化表面积: 45.98 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: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.08
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 5