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

• ChemBase编号: 626533
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: n1c([nH]c(=O)cc1c1cnccc1)c1ccc(CN2CC(COC)CCC2)cc1
• Canonical SMILES: COCC1CCCN(C1)Cc1ccc(cc1)c1[nH]c(=O)cc(n1)c1cccnc1
• InChI: InChI=1S/C23H26N4O2/c1-29-16-18-4-3-11-27(15-18)14-17-6-8-19(9-7-17)23-25-21(12-22(28)26-23)20-5-2-10-24-13-20/h2,5-10,12-13,18H,3-4,11,14-16H2,1H3,(H,25,26,28)
• InChIKey: KKIZQTHDNGMJKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.760472
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4513243
• LogD (pH = 7.4): 0.044567894
• Log P: 1.176122
• 摩尔折射率: 115.2838 cm^3
• 极化性: 43.626144 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