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

• ChemBase编号: 782303
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: n1c([nH]c(=O)cc1c1ccncc1)c1ccc(CN2CCC(CC2)COC)cc1
• Canonical SMILES: COCC1CCN(CC1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1ccncc1
• InChI: InChI=1S/C23H26N4O2/c1-29-16-18-8-12-27(13-9-18)15-17-2-4-20(5-3-17)23-25-21(14-22(28)26-23)19-6-10-24-11-7-19/h2-7,10-11,14,18H,8-9,12-13,15-16H2,1H3,(H,25,26,28)
• InChIKey: OKWXKWAWPDTCAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -1.3678958
• LogD (pH = 7.4): 0.25941923
• Log P: 1.2985823
• 摩尔折射率: 115.3826 cm^3
• 极化性: 43.62542 Å^3
• 极化表面积: 66.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.2898035
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 1.67
• LOG S: -3.48
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1