1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethan-1-one

• ChemBase编号: 618261
• 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)CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C19H23N3O2S/c1-13-20-17(11-18(23)21-13)15-4-3-9-22(12-15)19(24)10-14-5-7-16(25-2)8-6-14/h5-8,11,15H,3-4,9-10,12H2,1-2H3,(H,20,21,23)
• InChIKey: MMALIXBRTIEWFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethanone
• 别名: 2-methyl-6-(1-{[4-(methylthio)phenyl]acetyl}-3-piperidinyl)-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.99715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4492688
• LogD (pH = 7.4): 3.4492693
• Log P: 3.4492803
• 摩尔折射率: 101.5569 cm^3
• 极化性: 38.755157 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: 1.43
• LOG S: -3.03
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4