2-(4-{[4-(methoxymethyl)piperidin-1-yl]methyl}phenyl)-5,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 418200
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: [nH]1c(nc(c(c1=O)C)C)c1ccc(CN2CCC(CC2)COC)cc1
• Canonical SMILES: COCC1CCN(CC1)Cc1ccc(cc1)c1nc(C)c(c(=O)[nH]1)C
• InChI: InChI=1S/C20H27N3O2/c1-14-15(2)21-19(22-20(14)24)18-6-4-16(5-7-18)12-23-10-8-17(9-11-23)13-25-3/h4-7,17H,8-13H2,1-3H3,(H,21,22,24)
• InChIKey: JSLYNQBDDPQYDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(methoxymethyl)piperidin-1-yl]methyl}phenyl)-5,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(4-{[4-(methoxymethyl)piperidin-1-yl]methyl}phenyl)-5,6-dimethyl-3H-pyrimidin-4-one
• 别名: 2-(4-{[4-(methoxymethyl)piperidin-1-yl]methyl}phenyl)-5,6-dimethylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.28162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.84811527
• LogD (pH = 7.4): 0.77600694
• Log P: 1.8099811
• 摩尔折射率: 102.0326 cm^3
• 极化性: 38.54782 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.31
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5