5-chloro-2-{4-[(3,5-dichloropyridin-4-yl)methyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 523833
• 分子式: C14H14Cl3N5
• 平均质量: 358.65346
• 单一同位素质量: 357.03147851
• SMILES: c1(N2CCN(Cc3c(Cl)cncc3Cl)CC2)ncc(cn1)Cl
• Canonical SMILES: Clc1cnc(nc1)N1CCN(CC1)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C14H14Cl3N5/c15-10-5-19-14(20-6-10)22-3-1-21(2-4-22)9-11-12(16)7-18-8-13(11)17/h5-8H,1-4,9H2
• InChIKey: HLBNYOKGFRNHJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-{4-[(3,5-dichloropyridin-4-yl)methyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 5-chloro-2-{4-[(3,5-dichloropyridin-4-yl)methyl]piperazin-1-yl}pyrimidine
• 别名: 5-chloro-2-{4-[(3,5-dichloropyridin-4-yl)methyl]piperazin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.707565
• LogD (pH = 7.4): 2.9973326
• Log P: 3.0026197
• 摩尔折射率: 90.0171 cm^3
• 极化性: 34.13689 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -2.85
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3