2-({2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl}sulfanyl)-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 691614
• 分子式: C18H21FN4O2S
• 平均质量: 376.4483432
• 单一同位素质量: 376.13692515
• SMILES: [nH]1c(nc(cc1=O)C)SCC(=O)N1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)CSc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C18H21FN4O2S/c1-13-11-16(24)21-18(20-13)26-12-17(25)23-8-2-7-22(9-10-23)15-5-3-14(19)4-6-15/h3-6,11H,2,7-10,12H2,1H3,(H,20,21,24)
• InChIKey: VGDZOQXRFBGLJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl}sulfanyl)-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-({2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl}sulfanyl)-6-methyl-3H-pyrimidin-4-one
• 别名: 2-({2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl}thio)-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.703131
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7908916
• LogD (pH = 7.4): 1.7959319
• Log P: 1.8148698
• 摩尔折射率: 102.5663 cm^3
• 极化性: 37.814213 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.86
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4