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

• ChemBase编号: 341493
• 分子式: C13H16Cl2N6
• 平均质量: 327.21234
• 单一同位素质量: 326.0813499
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CCN(c2ncc(cn2)Cl)CC1
• Canonical SMILES: Clc1cnc(nc1)N1CCN(CC1)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C13H16Cl2N6/c1-9-12(15)11(19-18-9)8-20-2-4-21(5-3-20)13-16-6-10(14)7-17-13/h6-7H,2-5,8H2,1H3,(H,18,19)
• InChIKey: QRBVGDWREWSQKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.743321
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6698128
• LogD (pH = 7.4): 1.9663442
• Log P: 1.9718027
• 摩尔折射率: 85.5256 cm^3
• 极化性: 31.716867 Å^3
• 极化表面积: 60.94 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: 1
• Log P: 1.65
• LOG S: -1.99
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3