2-methyl-6-(1-{2-[(2-methylphenyl)sulfanyl]acetyl}piperidin-3-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 728967
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1(nc([nH]c(=O)c1)C)C1CN(C(=O)CSc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cc(=O)[nH]c(n1)C)CSc1ccccc1C
• InChI: InChI=1S/C19H23N3O2S/c1-13-6-3-4-8-17(13)25-12-19(24)22-9-5-7-15(11-22)16-10-18(23)21-14(2)20-16/h3-4,6,8,10,15H,5,7,9,11-12H2,1-2H3,(H,20,21,23)
• InChIKey: PEHHZTMFDXMWGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(1-{2-[(2-methylphenyl)sulfanyl]acetyl}piperidin-3-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-6-(1-{2-[(2-methylphenyl)sulfanyl]acetyl}piperidin-3-yl)-3H-pyrimidin-4-one
• 别名: 2-methyl-6-(1-{[(2-methylphenyl)thio]acetyl}piperidin-3-yl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.286192
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5968379
• LogD (pH = 7.4): 1.5919534
• Log P: 1.5969182
• 摩尔折射率: 102.3083 cm^3
• 极化性: 38.68348 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.28
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4