2-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}-1-(2-methylpropyl)-1H-1,3-benzodiazole

• ChemBase编号: 317446
• 分子式: C20H25FN6
• 平均质量: 368.4511032
• 单一同位素质量: 368.21247305
• SMILES: c1(n(c2c(n1)cccc2)CC(C)C)CN1CCN(c2ncc(cn2)F)CC1
• Canonical SMILES: Fc1cnc(nc1)N1CCN(CC1)Cc1nc2c(n1CC(C)C)cccc2
• InChI: InChI=1S/C20H25FN6/c1-15(2)13-27-18-6-4-3-5-17(18)24-19(27)14-25-7-9-26(10-8-25)20-22-11-16(21)12-23-20/h3-6,11-12,15H,7-10,13-14H2,1-2H3
• InChIKey: XXYSDEZJVAGIDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}-1-(2-methylpropyl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}-1-(2-methylpropyl)-1,3-benzodiazole
• 别名: 2-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}-1-isobutyl-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7016888
• LogD (pH = 7.4): 3.3580968
• Log P: 3.378264
• 摩尔折射率: 104.8544 cm^3
• 极化性: 40.52846 Å^3
• 极化表面积: 50.08 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: 2.67
• LOG S: -3.16
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5