2-(methoxymethyl)-6-(piperidin-3-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 474399
• 分子式: C11H17N3O2
• 平均质量: 223.27158
• 单一同位素质量: 223.1320768
• SMILES: c1(nc([nH]c(=O)c1)COC)C1CNCCC1
• Canonical SMILES: COCc1nc(cc(=O)[nH]1)C1CCCNC1
• InChI: InChI=1S/C11H17N3O2/c1-16-7-10-13-9(5-11(15)14-10)8-3-2-4-12-6-8/h5,8,12H,2-4,6-7H2,1H3,(H,13,14,15)
• InChIKey: FQCPGPFZZWFOOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-6-(piperidin-3-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(methoxymethyl)-6-(piperidin-3-yl)-3H-pyrimidin-4-one
• 别名: 2-(methoxymethyl)-6-piperidin-3-ylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.899985
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.8847718
• LogD (pH = 7.4): -2.9224613
• Log P: -1.7013586
• 摩尔折射率: 61.7492 cm^3
• 极化性: 23.463133 Å^3
• 极化表面积: 62.72 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: 2
• Log P: -1.16
• LOG S: -1.15
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 3