[1-(2-methyl-1H-imidazol-1-yl)propan-2-yl]({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)amine

• ChemBase编号: 664051
• 分子式: C22H29N7
• 平均质量: 391.51256
• 单一同位素质量: 391.24844396
• SMILES: n1(c(ncc1)C)CC(NCc1c(N2CCN(c3ncccc3)CC2)nccc1)C
• Canonical SMILES: CC(Cn1ccnc1C)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C22H29N7/c1-18(17-29-11-10-23-19(29)2)26-16-20-6-5-9-25-22(20)28-14-12-27(13-15-28)21-7-3-4-8-24-21/h3-11,18,26H,12-17H2,1-2H3
• InChIKey: LHOZNUXOFTXMJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.034313
• LogD (pH = 7.4): 1.1506698
• Log P: 2.578015
• 摩尔折射率: 117.3964 cm^3
• 极化性: 44.02521 Å^3
• 极化表面积: 62.11 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: 1.21
• LOG S: -2.08
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 7