2-{[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]methyl}-6-methylpyridin-3-ol

• ChemBase编号: 785344
• 分子式: C15H18ClN5O
• 平均质量: 319.78932
• 单一同位素质量: 319.1199879
• SMILES: c1(N2CCN(Cc3nc(ccc3O)C)CC2)ncc(cn1)Cl
• Canonical SMILES: Clc1cnc(nc1)N1CCN(CC1)Cc1nc(C)ccc1O
• InChI: InChI=1S/C15H18ClN5O/c1-11-2-3-14(22)13(19-11)10-20-4-6-21(7-5-20)15-17-8-12(16)9-18-15/h2-3,8-9,22H,4-7,10H2,1H3
• InChIKey: AEACKZOXEVICNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]methyl}-6-methylpyridin-3-ol
• IUPAC传统名: 2-{[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]methyl}-6-methylpyridin-3-ol
• 别名: 2-{[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]methyl}-6-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.351614
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.48003793
• LogD (pH = 7.4): 1.5812676
• Log P: 1.5259985
• 摩尔折射率: 86.4577 cm^3
• 极化性: 32.662266 Å^3
• 极化表面积: 65.38 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: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -1.88
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 3