6-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol

• ChemBase编号: 332428
• 分子式: C18H26ClN5O
• 平均质量: 363.88494
• 单一同位素质量: 363.18258816
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C18H26ClN5O/c1-3-4-5-16-22-15(18(19)23-16)11-24-8-6-13(7-9-24)14-10-17(25)21-12(2)20-14/h10,13H,3-9,11H2,1-2H3,(H,22,23)(H,20,21,25)
• InChIKey: CAANRJUYKBRJPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• 别名: 6-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 10.316403
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.020094
• LogD (pH = 7.4): 3.0932288
• Log P: 3.1592262
• 摩尔折射率: 100.0796 cm^3
• 极化性: 38.29112 Å^3
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.16
• LOG S: -1.84
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 6