5-({ethyl[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-N,N-dimethylpyridin-2-amine

• ChemBase编号: 587982
• 分子式: C16H25N5
• 平均质量: 287.4032
• 单一同位素质量: 287.21099583
• SMILES: c1(cn(nc1)CC)CN(Cc1cnc(N(C)C)cc1)CC
• Canonical SMILES: CCN(Cc1cnn(c1)CC)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C16H25N5/c1-5-20(12-15-10-18-21(6-2)13-15)11-14-7-8-16(17-9-14)19(3)4/h7-10,13H,5-6,11-12H2,1-4H3
• InChIKey: WUUFFXVETKSGBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({ethyl[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 5-({ethyl[(1-ethylpyrazol-4-yl)methyl]amino}methyl)-N,N-dimethylpyridin-2-amine
• 别名: 5-({ethyl[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-N,N-dimethylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.004236136
• LogD (pH = 7.4): 1.745953
• Log P: 2.2654207
• 摩尔折射率: 100.1991 cm^3
• 极化性: 33.147118 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.05
• LOG S: -2.04
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7