2-(2-{[cycloheptyl(ethyl)amino]methyl}phenyl)-5-fluoro-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 415848
• 分子式: C21H28FN3O
• 平均质量: 357.4649232
• 单一同位素质量: 357.22164075
• SMILES: c1([nH]c(=O)c(c(n1)C)F)c1c(CN(C2CCCCCC2)CC)cccc1
• Canonical SMILES: CCN(C1CCCCCC1)Cc1ccccc1c1nc(C)c(c(=O)[nH]1)F
• InChI: InChI=1S/C21H28FN3O/c1-3-25(17-11-6-4-5-7-12-17)14-16-10-8-9-13-18(16)20-23-15(2)19(22)21(26)24-20/h8-10,13,17H,3-7,11-12,14H2,1-2H3,(H,23,24,26)
• InChIKey: SJUKDWLGISTWTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[cycloheptyl(ethyl)amino]methyl}phenyl)-5-fluoro-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(2-{[cycloheptyl(ethyl)amino]methyl}phenyl)-5-fluoro-6-methyl-3H-pyrimidin-4-one
• 别名: 2-(2-{[cycloheptyl(ethyl)amino]methyl}phenyl)-5-fluoro-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 7.207741
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3677887
• LogD (pH = 7.4): 2.742071
• Log P: 2.9793744
• 摩尔折射率: 104.9487 cm^3
• 极化性: 39.38516 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 4.18
• LOG S: -5.38
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5