5-butyl-2-{3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl}-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 512025
• 分子式: C21H27F2N3O
• 平均质量: 375.4553864
• 单一同位素质量: 375.21221894
• SMILES: [nH]1c(nc(c(c1=O)CCCC)C)c1cc(CN2CCC(CC2)(F)F)ccc1
• Canonical SMILES: CCCCc1c(C)nc([nH]c1=O)c1cccc(c1)CN1CCC(CC1)(F)F
• InChI: InChI=1S/C21H27F2N3O/c1-3-4-8-18-15(2)24-19(25-20(18)27)17-7-5-6-16(13-17)14-26-11-9-21(22,23)10-12-26/h5-7,13H,3-4,8-12,14H2,1-2H3,(H,24,25,27)
• InChIKey: HWJUYSWAOQXMLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.596069
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0072334
• LogD (pH = 7.4): 3.7119532
• Log P: 3.9753017
• 摩尔折射率: 104.1447 cm^3
• 极化性: 39.09121 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 3.76
• LOG S: -5.15
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6