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

• ChemBase编号: 421979
• 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)c1cc(CN2CCC(CC2)COC)ccc1
• Canonical SMILES: COCC1CCN(CC1)Cc1cccc(c1)c1nc(cc(=O)[nH]1)c1cccnc1
• InChI: InChI=1S/C23H26N4O2/c1-29-16-17-7-10-27(11-8-17)15-18-4-2-5-19(12-18)23-25-21(13-22(28)26-23)20-6-3-9-24-14-20/h2-6,9,12-14,17H,7-8,10-11,15-16H2,1H3,(H,25,26,28)
• InChIKey: KYZFNTUKCLFCDJ-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-3-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(3-{[4-(methoxymethyl)piperidin-1-yl]methyl}phenyl)-6-(pyridin-3-yl)-3H-pyrimidin-4-one
• 别名: 2-(3-{[4-(methoxymethyl)piperidin-1-yl]methyl}phenyl)-6-pyridin-3-ylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.223166
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2687347
• LogD (pH = 7.4): 0.41732484
• Log P: 1.363092
• 摩尔折射率: 115.3826 cm^3
• 极化性: 43.626198 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