3-{[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]methyl}-2,4-dichlorophenol

• ChemBase编号: 711235
• 分子式: C16H18Cl2N4O
• 平均质量: 353.24632
• 单一同位素质量: 352.08576658
• SMILES: c1(c(c(ccc1Cl)O)Cl)CN1CCC(c2nc(ncc2)N)CC1
• Canonical SMILES: Nc1nccc(n1)C1CCN(CC1)Cc1c(Cl)ccc(c1Cl)O
• InChI: InChI=1S/C16H18Cl2N4O/c17-12-1-2-14(23)15(18)11(12)9-22-7-4-10(5-8-22)13-3-6-20-16(19)21-13/h1-3,6,10,23H,4-5,7-9H2,(H2,19,20,21)
• InChIKey: FMVJYHFBGGLKTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]methyl}-2,4-dichlorophenol
• IUPAC传统名: 3-{[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]methyl}-2,4-dichlorophenol
• 别名: 3-{[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]methyl}-2,4-dichlorophenol

理论计算性质

JChem

• Acid pKa: 7.4905343
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8425069
• LogD (pH = 7.4): 2.7401652
• Log P: 2.7874742
• 摩尔折射率: 93.8896 cm^3
• 极化性: 35.438194 Å^3
• 极化表面积: 75.27 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: 2
• Log P: 2.18
• LOG S: -2.05
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 3