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

• ChemBase编号: 575432
• 分子式: C17H18FN3O2S
• 平均质量: 347.4071232
• 单一同位素质量: 347.11037605
• SMILES: [nH]1c(nc(cc1=O)C)SCC(=O)N1CC(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)c1ccccc1F)CSc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C17H18FN3O2S/c1-11-8-15(22)20-17(19-11)24-10-16(23)21-7-6-12(9-21)13-4-2-3-5-14(13)18/h2-5,8,12H,6-7,9-10H2,1H3,(H,19,20,22)
• InChIKey: PGZCWNIZJBNENO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.453115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9208158
• LogD (pH = 7.4): 1.8887814
• Log P: 1.9212445
• 摩尔折射率: 93.2599 cm^3
• 极化性: 34.82268 Å^3
• 极化表面积: 61.77 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: 2.59
• LOG S: -3.94
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4