N-benzyl-3-({[(1,2-dimethyl-1H-imidazol-5-yl)methyl]amino}methyl)-N-methylpyridin-2-amine

• ChemBase编号: 662193
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: n1(c(ncc1CNCc1c(N(Cc2ccccc2)C)nccc1)C)C
• Canonical SMILES: CN(c1ncccc1CNCc1cnc(n1C)C)Cc1ccccc1
• InChI: InChI=1S/C20H25N5/c1-16-23-14-19(25(16)3)13-21-12-18-10-7-11-22-20(18)24(2)15-17-8-5-4-6-9-17/h4-11,14,21H,12-13,15H2,1-3H3
• InChIKey: FXEPIMPIMLFFCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-({[(1,2-dimethyl-1H-imidazol-5-yl)methyl]amino}methyl)-N-methylpyridin-2-amine
• IUPAC传统名: N-benzyl-3-({[(2,3-dimethylimidazol-4-yl)methyl]amino}methyl)-N-methylpyridin-2-amine
• 别名: N-benzyl-3-({[(1,2-dimethyl-1H-imidazol-5-yl)methyl]amino}methyl)-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18017735
• LogD (pH = 7.4): 2.1450398
• Log P: 2.6136417
• 摩尔折射率: 103.2861 cm^3
• 极化性: 39.000595 Å^3
• 极化表面积: 45.98 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: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.74
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 7