[3-(1H-imidazol-1-yl)propyl]({[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 832476
• 分子式: C22H24N6
• 平均质量: 372.46616
• 单一同位素质量: 372.2062448
• SMILES: n1(c(CN(Cc2ccncc2)CCCn2cncc2)ccc1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)n1cccc1CN(Cc1ccncc1)CCCn1cncc1
• InChI: InChI=1S/C22H24N6/c1-2-9-25-22(6-1)28-15-3-5-21(28)18-27(17-20-7-10-23-11-8-20)14-4-13-26-16-12-24-19-26/h1-3,5-12,15-16,19H,4,13-14,17-18H2
• InChIKey: BNOMDUAYFBSYOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(1H-imidazol-1-yl)propyl]({[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: [3-(imidazol-1-yl)propyl]({[1-(pyridin-2-yl)pyrrol-2-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: 3-(1H-imidazol-1-yl)-N-(pyridin-4-ylmethyl)-N-[(1-pyridin-2-yl-1H-pyrrol-2-yl)methyl]propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.64867884
• LogD (pH = 7.4): 1.5898457
• Log P: 2.6466348
• 摩尔折射率: 121.6488 cm^3
• 极化性: 42.505356 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -1.52
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 9