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

• ChemBase编号: 328026
• 分子式: C23H25FN4O
• 平均质量: 392.4692032
• 单一同位素质量: 392.20123966
• SMILES: c1([nH]c(=O)c(c(n1)C)F)c1c(CN2CCC(Cc3ccncc3)CC2)cccc1
• Canonical SMILES: Cc1nc([nH]c(=O)c1F)c1ccccc1CN1CCC(CC1)Cc1ccncc1
• InChI: InChI=1S/C23H25FN4O/c1-16-21(24)23(29)27-22(26-16)20-5-3-2-4-19(20)15-28-12-8-18(9-13-28)14-17-6-10-25-11-7-17/h2-7,10-11,18H,8-9,12-15H2,1H3,(H,26,27,29)
• InChIKey: QEPIMMLLGRBJEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.2860603
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.02313942
• LogD (pH = 7.4): 1.736502
• Log P: 1.9293491
• 摩尔折射率: 113.8146 cm^3
• 极化性: 42.479397 Å^3
• 极化表面积: 57.59 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: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.06
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5