5-chloro-2-methyl-6-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrimidin-4-ol

• ChemBase编号: 473651
• 分子式: C18H22ClN3O
• 平均质量: 331.83978
• 单一同位素质量: 331.14514002
• SMILES: c1(c(nc(nc1c1ccc(C(N2CCCCC2)C)cc1)C)O)Cl
• Canonical SMILES: Cc1nc(O)c(c(n1)c1ccc(cc1)C(N1CCCCC1)C)Cl
• InChI: InChI=1S/C18H22ClN3O/c1-12(22-10-4-3-5-11-22)14-6-8-15(9-7-14)17-16(19)18(23)21-13(2)20-17/h6-9,12H,3-5,10-11H2,1-2H3,(H,20,21,23)
• InChIKey: FSFJLSHQVHJCPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-methyl-6-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrimidin-4-ol
• IUPAC传统名: 5-chloro-2-methyl-6-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrimidin-4-ol
• 别名: 5-chloro-2-methyl-6-[4-(1-piperidin-1-ylethyl)phenyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.950707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1369506
• LogD (pH = 7.4): 2.4632032
• Log P: 4.3367114
• 摩尔折射率: 94.3136 cm^3
• 极化性: 37.46755 Å^3
• 极化表面积: 49.25 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: 2.61
• LOG S: -2.84
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3