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

• ChemBase编号: 557129
• 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)c1cc(CN2CCC(CC2)COC)ccc1
• Canonical SMILES: COCC1CCN(CC1)Cc1cccc(c1)c1nc(cc(=O)[nH]1)c1ccncc1
• InChI: InChI=1S/C23H26N4O2/c1-29-16-17-7-11-27(12-8-17)15-18-3-2-4-20(13-18)23-25-21(14-22(28)26-23)19-5-9-24-10-6-19/h2-6,9-10,13-14,17H,7-8,11-12,15-16H2,1H3,(H,25,26,28)
• InChIKey: FHMKQCFEVFGVQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.223686
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2692361
• LogD (pH = 7.4): 0.41729465
• Log P: 1.3633668
• 摩尔折射率: 115.3826 cm^3
• 极化性: 43.625473 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• 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