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

• ChemBase编号: 782235
• 分子式: C19H23ClN6
• 平均质量: 370.87912
• 单一同位素质量: 370.16727245
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)CN1CCN(c2ncc(cn2)Cl)CC1
• Canonical SMILES: Clc1cnc(nc1)N1CCN(CC1)Cc1nc2c(n1C(C)C)cccc2
• InChI: InChI=1S/C19H23ClN6/c1-14(2)26-17-6-4-3-5-16(17)23-18(26)13-24-7-9-25(10-8-24)19-21-11-15(20)12-22-19/h3-6,11-12,14H,7-10,13H2,1-2H3
• InChIKey: ZIIAZBWCYBLDSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5617948
• LogD (pH = 7.4): 3.339865
• Log P: 3.3686864
• 摩尔折射率: 104.866 cm^3
• 极化性: 40.920113 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.14
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4