4-chloro-6-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}-1-(prop-2-en-1-yl)-1H-1,3-benzodiazole

• ChemBase编号: 485945
• 分子式: C21H24ClN5
• 平均质量: 381.90176
• 单一同位素质量: 381.17202347
• SMILES: n1c2c(n(c1)CC=C)cc(cc2Cl)c1ncc(CN2CCN(CC2)C)cc1
• Canonical SMILES: C=CCn1cnc2c1cc(cc2Cl)c1ccc(cn1)CN1CCN(CC1)C
• InChI: InChI=1S/C21H24ClN5/c1-3-6-27-15-24-21-18(22)11-17(12-20(21)27)19-5-4-16(13-23-19)14-26-9-7-25(2)8-10-26/h3-5,11-13,15H,1,6-10,14H2,2H3
• InChIKey: DFKLJXIKTYUHAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-6-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}-1-(prop-2-en-1-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 4-chloro-6-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}-1-(prop-2-en-1-yl)-1,3-benzodiazole
• 别名: 1-allyl-4-chloro-6-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7067521
• LogD (pH = 7.4): 2.528636
• Log P: 3.4223943
• 摩尔折射率: 111.0328 cm^3
• 极化性: 45.31233 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.97
• LOG S: -2.66
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5