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

• ChemBase编号: 832115
• 分子式: C21H22FN5O2
• 平均质量: 395.4300832
• 单一同位素质量: 395.17575319
• SMILES: [nH]1c(nc(c(c1=O)F)C)c1ccc(CN2CCC(Oc3ncccn3)CC2)cc1
• Canonical SMILES: Cc1nc([nH]c(=O)c1F)c1ccc(cc1)CN1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C21H22FN5O2/c1-14-18(22)20(28)26-19(25-14)16-5-3-15(4-6-16)13-27-11-7-17(8-12-27)29-21-23-9-2-10-24-21/h2-6,9-10,17H,7-8,11-13H2,1H3,(H,25,26,28)
• InChIKey: AGMXVZBIGKYJMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.259252
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.34065115
• LogD (pH = 7.4): 1.1514488
• Log P: 1.2597162
• 摩尔折射率: 109.1794 cm^3
• 极化性: 40.544697 Å^3
• 极化表面积: 79.71 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: 6
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.68
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 5