1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethan-1-one

• ChemBase编号: 353594
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: N1(C(=O)Cc2ccc(SC)cc2)CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C19H23N3O2S/c1-13-20-17(12-18(23)21-13)15-7-9-22(10-8-15)19(24)11-14-3-5-16(25-2)6-4-14/h3-6,12,15H,7-11H2,1-2H3,(H,20,21,23)
• InChIKey: DQLPRJNXFAMGTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethanone
• 别名: 2-methyl-6-(1-{[4-(methylthio)phenyl]acetyl}-4-piperidinyl)-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.000986
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3033288
• LogD (pH = 7.4): 3.3033297
• Log P: 3.3033407
• 摩尔折射率: 101.7109 cm^3
• 极化性: 38.75528 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.01
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4